Molecule SMILES: O=CC12CC1OC21CC1
Rotational constants A, B, C (GHz): 2.88016, 1.44534, 1.14968
Dipole moment mu (Debye): 1.9021
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1082.2751
Zero-point vibrational energy (Hartree): 0.134169
Internal energy at 0 K (Hartree): -421.774112
Internal energy at 298.15 K (Hartree): -421.766174
Enthalpy at 298.15 K (Hartree): -421.76523
Free energy at 298.15 K (Hartree): -421.806543
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1703.9166032941
Atomization energy at 298.15 K (kcal/mol): -1714.045226063
Atomization enthalpy at 298.15 K (kcal/mol): -1723.528142071
Atomization free energy at 298.15 K (kcal/mol): -1588.127387596