Molecule SMILES: O=CC12CC(C1)CCO2
Rotational constants A, B, C (GHz): 3.35038, 1.4075, 1.19307
Dipole moment mu (Debye): 3.0027
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1072.339
Zero-point vibrational energy (Hartree): 0.160169
Internal energy at 0 K (Hartree): -423.023153
Internal energy at 298.15 K (Hartree): -423.015381
Enthalpy at 298.15 K (Hartree): -423.014436
Free energy at 298.15 K (Hartree): -423.055646
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1859.849452249
Atomization energy at 298.15 K (kcal/mol): -1871.8593470001
Atomization enthalpy at 298.15 K (kcal/mol): -1882.527627509
Atomization free energy at 298.15 K (kcal/mol): -1730.7281803371