Molecule SMILES: CC1CC(C=O)C2CN12
Rotational constants A, B, C (GHz): 2.90595, 1.28797, 1.10379
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1173.6329
Zero-point vibrational energy (Hartree): 0.171305
Internal energy at 0 K (Hartree): -403.145686
Internal energy at 298.15 K (Hartree): -403.137196
Enthalpy at 298.15 K (Hartree): -403.136252
Free energy at 298.15 K (Hartree): -403.17908
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1924.4690740511
Atomization energy at 298.15 K (kcal/mol): -1936.9169700841
Atomization enthalpy at 298.15 K (kcal/mol): -1948.178874107
Atomization free energy at 298.15 K (kcal/mol): -1789.1756236151