Molecule SMILES: OC1CC11C=CCC1=O
Rotational constants A, B, C (GHz): 2.66809, 1.51342, 1.12907
Dipole moment mu (Debye): 2.1966
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1090.0444
Zero-point vibrational energy (Hartree): 0.135246
Internal energy at 0 K (Hartree): -421.840792
Internal energy at 298.15 K (Hartree): -421.832647
Enthalpy at 298.15 K (Hartree): -421.831703
Free energy at 298.15 K (Hartree): -421.873485
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1745.7589034141
Atomization energy at 298.15 K (kcal/mol): -1755.7576318201
Atomization enthalpy at 298.15 K (kcal/mol): -1765.240547828
Atomization free energy at 298.15 K (kcal/mol): -1630.134095074