Molecule SMILES: O=CC1CC2CC12
Rotational constants A, B, C (GHz): 5.17914, 2.24554, 2.09502
Dipole moment mu (Debye): 2.7354
Isotropic polarizability alpha (Bohr^3): 60.65
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 674.8847
Zero-point vibrational energy (Hartree): 0.125221
Internal energy at 0 K (Hartree): -308.495275
Internal energy at 298.15 K (Hartree): -308.488933
Enthalpy at 298.15 K (Hartree): -308.487989
Free energy at 298.15 K (Hartree): -308.525721
Heat capacity at 298.15 K (cal/mol K): 23.516
Atomization energy at 0 K (kcal/mol): -1473.31583092
Atomization energy at 298.15 K (kcal/mol): -1482.668225056
Atomization enthalpy at 298.15 K (kcal/mol): -1490.966404072
Atomization free energy at 298.15 K (kcal/mol): -1374.791270339