Molecule SMILES: CC12CC1C(O)C2O
Rotational constants A, B, C (GHz): 3.24143, 1.91166, 1.5236
Dipole moment mu (Debye): 2.267
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 892.2542
Zero-point vibrational energy (Hartree): 0.153189
Internal energy at 0 K (Hartree): -384.911701
Internal energy at 298.15 K (Hartree): -384.903592
Enthalpy at 298.15 K (Hartree): -384.902647
Free energy at 298.15 K (Hartree): -384.943657
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1693.7603701291
Atomization energy at 298.15 K (kcal/mol): -1704.6696140941
Atomization enthalpy at 298.15 K (kcal/mol): -1714.745526107
Atomization free energy at 298.15 K (kcal/mol): -1573.429244289