Molecule SMILES: CC12CC1C(O)CC2O
Rotational constants A, B, C (GHz): 2.49265, 1.43415, 1.09107
Dipole moment mu (Debye): 2.4882
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1178.5013
Zero-point vibrational energy (Hartree): 0.182206
Internal energy at 0 K (Hartree): -424.224519
Internal energy at 298.15 K (Hartree): -424.215308
Enthalpy at 298.15 K (Hartree): -424.214364
Free energy at 298.15 K (Hartree): -424.257857
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1985.8658096291
Atomization energy at 298.15 K (kcal/mol): -1998.7498244171
Atomization enthalpy at 298.15 K (kcal/mol): -2010.604724445
Atomization free energy at 298.15 K (kcal/mol): -1843.9038210501