Molecule SMILES: CC12CN1CC2(C)C=O
Rotational constants A, B, C (GHz): 2.28133, 1.50443, 1.38268
Dipole moment mu (Debye): 3.4658
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1083.8965
Zero-point vibrational energy (Hartree): 0.168851
Internal energy at 0 K (Hartree): -403.117829
Internal energy at 298.15 K (Hartree): -403.108604
Enthalpy at 298.15 K (Hartree): -403.10766
Free energy at 298.15 K (Hartree): -403.151527
Heat capacity at 298.15 K (cal/mol K): 34.677
Atomization energy at 0 K (kcal/mol): -1906.988555838
Atomization energy at 298.15 K (kcal/mol): -1918.9752327561
Atomization enthalpy at 298.15 K (kcal/mol): -1930.237136779
Atomization free energy at 298.15 K (kcal/mol): -1771.885868138