Molecule SMILES: OC12CC3C1C2C3C=O
Rotational constants A, B, C (GHz): 4.53946, 1.07442, 0.99673
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1180.1808
Zero-point vibrational energy (Hartree): 0.135226
Internal energy at 0 K (Hartree): -421.774519
Internal energy at 298.15 K (Hartree): -421.766836
Enthalpy at 298.15 K (Hartree): -421.765892
Free energy at 298.15 K (Hartree): -421.806793
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1704.1719994571
Atomization energy at 298.15 K (kcal/mol): -1714.460637021
Atomization enthalpy at 298.15 K (kcal/mol): -1723.943553029
Atomization free energy at 298.15 K (kcal/mol): -1588.2842648461