Molecule SMILES: O=CC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 3.64132, 1.35706, 1.15837
Dipole moment mu (Debye): 2.0006
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1051.5754
Zero-point vibrational energy (Hartree): 0.136551
Internal energy at 0 K (Hartree): -421.817749
Internal energy at 298.15 K (Hartree): -421.810564
Enthalpy at 298.15 K (Hartree): -421.80962
Free energy at 298.15 K (Hartree): -421.849353
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1731.2992135271
Atomization energy at 298.15 K (kcal/mol): -1741.900350573
Atomization enthalpy at 298.15 K (kcal/mol): -1751.383266581
Atomization free energy at 298.15 K (kcal/mol): -1614.991047886