Molecule SMILES: CN1C2(C)CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.16482, 1.5267, 1.50941
Dipole moment mu (Debye): 2.0216
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1079.8763
Zero-point vibrational energy (Hartree): 0.168311
Internal energy at 0 K (Hartree): -403.11233
Internal energy at 298.15 K (Hartree): -403.102755
Enthalpy at 298.15 K (Hartree): -403.101811
Free energy at 298.15 K (Hartree): -403.145976
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1903.537883847
Atomization energy at 298.15 K (kcal/mol): -1915.3049326151
Atomization enthalpy at 298.15 K (kcal/mol): -1926.566836638
Atomization free energy at 298.15 K (kcal/mol): -1768.4025656791