Molecule SMILES: O=CC1C2CCC12C=O
Rotational constants A, B, C (GHz): 2.57249, 1.22544, 0.98751
Dipole moment mu (Debye): 3.054
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1211.4046
Zero-point vibrational energy (Hartree): 0.134698
Internal energy at 0 K (Hartree): -421.816768
Internal energy at 298.15 K (Hartree): -421.808425
Enthalpy at 298.15 K (Hartree): -421.807481
Free energy at 298.15 K (Hartree): -421.850205
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1730.6836271981
Atomization energy at 298.15 K (kcal/mol): -1740.5581088221
Atomization enthalpy at 298.15 K (kcal/mol): -1750.04102483
Atomization free energy at 298.15 K (kcal/mol): -1615.525685554