Molecule SMILES: CC1CC1(OC=O)C=O
Rotational constants A, B, C (GHz): 2.09653, 1.3112, 0.93028
Dipole moment mu (Debye): 2.3054
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1267.0929
Zero-point vibrational energy (Hartree): 0.132267
Internal energy at 0 K (Hartree): -458.982357
Internal energy at 298.15 K (Hartree): -458.972898
Enthalpy at 298.15 K (Hartree): -458.971953
Free energy at 298.15 K (Hartree): -459.017136
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1697.9163622361
Atomization energy at 298.15 K (kcal/mol): -1707.089916307
Atomization enthalpy at 298.15 K (kcal/mol): -1716.572204806
Atomization free energy at 298.15 K (kcal/mol): -1583.344513998