Molecule SMILES: CN1C2CC(CC=O)C12
Rotational constants A, B, C (GHz): 3.282, 0.97954, 0.90764
Dipole moment mu (Debye): 1.981
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1349.9416
Zero-point vibrational energy (Hartree): 0.169623
Internal energy at 0 K (Hartree): -403.102005
Internal energy at 298.15 K (Hartree): -403.092999
Enthalpy at 298.15 K (Hartree): -403.092055
Free energy at 298.15 K (Hartree): -403.136698
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1897.0588534221
Atomization energy at 298.15 K (kcal/mol): -1909.1829548111
Atomization enthalpy at 298.15 K (kcal/mol): -1920.444858834
Atomization free energy at 298.15 K (kcal/mol): -1762.5805371771