Molecule SMILES: CC1(CCC11CO1)C=O
Rotational constants A, B, C (GHz): 2.27547, 1.43721, 1.39368
Dipole moment mu (Debye): 3.4174
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1079.2308
Zero-point vibrational energy (Hartree): 0.156805
Internal energy at 0 K (Hartree): -423.006245
Internal energy at 298.15 K (Hartree): -422.997227
Enthalpy at 298.15 K (Hartree): -422.996283
Free energy at 298.15 K (Hartree): -423.040137
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1849.239530077
Atomization energy at 298.15 K (kcal/mol): -1860.4675486141
Atomization enthalpy at 298.15 K (kcal/mol): -1871.136456632
Atomization free energy at 298.15 K (kcal/mol): -1720.9961432561