Molecule SMILES: O=COC12CC1CCC2
Rotational constants A, B, C (GHz): 4.1633, 1.0083, 0.92379
Dipole moment mu (Debye): 4.1696
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1296.8536
Zero-point vibrational energy (Hartree): 0.159947
Internal energy at 0 K (Hartree): -423.052338
Internal energy at 298.15 K (Hartree): -423.044185
Enthalpy at 298.15 K (Hartree): -423.043241
Free energy at 298.15 K (Hartree): -423.085348
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1878.1633024141
Atomization energy at 298.15 K (kcal/mol): -1889.9341162361
Atomization enthalpy at 298.15 K (kcal/mol): -1900.603024254
Atomization free energy at 298.15 K (kcal/mol): -1749.366452655