Molecule SMILES: CC1C(O)C2(C)NC12C
Rotational constants A, B, C (GHz): 2.01255, 1.76944, 1.1451
Dipole moment mu (Debye): 2.8618
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1176.4395
Zero-point vibrational energy (Hartree): 0.192822
Internal energy at 0 K (Hartree): -404.324337
Internal energy at 298.15 K (Hartree): -404.314467
Enthalpy at 298.15 K (Hartree): -404.313523
Free energy at 298.15 K (Hartree): -404.358241
Heat capacity at 298.15 K (cal/mol K): 37.705
Atomization energy at 0 K (kcal/mol): -2036.2315644961
Atomization energy at 298.15 K (kcal/mol): -2049.590603597
Atomization enthalpy at 298.15 K (kcal/mol): -2062.03849963
Atomization free energy at 298.15 K (kcal/mol): -1887.8871818781