Molecule SMILES: CC1CN2CC2CC1=O
Rotational constants A, B, C (GHz): 2.64348, 1.52988, 1.13506
Dipole moment mu (Debye): 1.448
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1128.1419
Zero-point vibrational energy (Hartree): 0.171719
Internal energy at 0 K (Hartree): -403.150558
Internal energy at 298.15 K (Hartree): -403.142067
Enthalpy at 298.15 K (Hartree): -403.141123
Free energy at 298.15 K (Hartree): -403.184326
Heat capacity at 298.15 K (cal/mol K): 32.247
Atomization energy at 0 K (kcal/mol): -1927.526297899
Atomization energy at 298.15 K (kcal/mol): -1939.9735664231
Atomization enthalpy at 298.15 K (kcal/mol): -1951.235470446
Atomization free energy at 298.15 K (kcal/mol): -1792.467535829