Molecule SMILES: CC12NC1CC(O)C2=O
Rotational constants A, B, C (GHz): 2.37589, 1.75609, 1.30024
Dipole moment mu (Debye): 4.6021
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1026.2908
Zero-point vibrational energy (Hartree): 0.148188
Internal energy at 0 K (Hartree): -439.090436
Internal energy at 298.15 K (Hartree): -439.082208
Enthalpy at 298.15 K (Hartree): -439.081264
Free energy at 298.15 K (Hartree): -439.12293
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1753.4659689521
Atomization energy at 298.15 K (kcal/mol): -1764.300539346
Atomization enthalpy at 298.15 K (kcal/mol): -1774.376451359
Atomization free energy at 298.15 K (kcal/mol): -1630.722698516