Molecule SMILES: CC1CN2CCC12C=O
Rotational constants A, B, C (GHz): 2.16845, 1.59165, 1.2404
Dipole moment mu (Debye): 2.9554
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1116.8933
Zero-point vibrational energy (Hartree): 0.170442
Internal energy at 0 K (Hartree): -403.114604
Internal energy at 298.15 K (Hartree): -403.105891
Enthalpy at 298.15 K (Hartree): -403.104947
Free energy at 298.15 K (Hartree): -403.148416
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1904.964839313
Atomization energy at 298.15 K (kcal/mol): -1917.272800839
Atomization enthalpy at 298.15 K (kcal/mol): -1928.534704862
Atomization free energy at 298.15 K (kcal/mol): -1769.933687639