Molecule SMILES: O=C1CC2(CC12)C1CO1
Rotational constants A, B, C (GHz): 4.69218, 1.02533, 0.97102
Dipole moment mu (Debye): 3.3244
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1217.1512
Zero-point vibrational energy (Hartree): 0.135355
Internal energy at 0 K (Hartree): -421.792017
Internal energy at 298.15 K (Hartree): -421.784234
Enthalpy at 298.15 K (Hartree): -421.78329
Free energy at 298.15 K (Hartree): -421.824752
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1715.1521519391
Atomization energy at 298.15 K (kcal/mol): -1725.3780386031
Atomization enthalpy at 298.15 K (kcal/mol): -1734.860954611
Atomization free energy at 298.15 K (kcal/mol): -1599.5536989771