Molecule SMILES: CC12NC1C(O)C2(C)C
Rotational constants A, B, C (GHz): 2.08989, 1.70701, 1.30238
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1115.3098
Zero-point vibrational energy (Hartree): 0.192793
Internal energy at 0 K (Hartree): -404.318655
Internal energy at 298.15 K (Hartree): -404.309052
Enthalpy at 298.15 K (Hartree): -404.308107
Free energy at 298.15 K (Hartree): -404.352003
Heat capacity at 298.15 K (cal/mol K): 37.667
Atomization energy at 0 K (kcal/mol): -2032.666058358
Atomization energy at 298.15 K (kcal/mol): -2046.1926423621
Atomization enthalpy at 298.15 K (kcal/mol): -2058.639910886
Atomization free energy at 298.15 K (kcal/mol): -1883.972780736