Molecule SMILES: C1CC12CC(C2)OC=O
Rotational constants A, B, C (GHz): 6.57411, 0.70475, 0.69416
Dipole moment mu (Debye): 4.0533
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1629.4396
Zero-point vibrational energy (Hartree): 0.158233
Internal energy at 0 K (Hartree): -423.023441
Internal energy at 298.15 K (Hartree): -423.014718
Enthalpy at 298.15 K (Hartree): -423.013774
Free energy at 298.15 K (Hartree): -423.057941
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1860.030174841
Atomization energy at 298.15 K (kcal/mol): -1871.443308533
Atomization enthalpy at 298.15 K (kcal/mol): -1882.112216551
Atomization free energy at 298.15 K (kcal/mol): -1732.1683134921