Molecule SMILES: CN1CC2(C)CC1C2=O
Rotational constants A, B, C (GHz): 2.66421, 1.51687, 1.24422
Dipole moment mu (Debye): 3.2566
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1102.1786
Zero-point vibrational energy (Hartree): 0.170632
Internal energy at 0 K (Hartree): -403.136005
Internal energy at 298.15 K (Hartree): -403.127377
Enthalpy at 298.15 K (Hartree): -403.126433
Free energy at 298.15 K (Hartree): -403.168813
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1918.394159422
Atomization energy at 298.15 K (kcal/mol): -1930.7554592131
Atomization enthalpy at 298.15 K (kcal/mol): -1942.017363236
Atomization free energy at 298.15 K (kcal/mol): -1782.732988712