Molecule SMILES: CC(O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.70171, 1.68693, 1.39677
Dipole moment mu (Debye): 0.9675
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 941.4753
Zero-point vibrational energy (Hartree): 0.15262
Internal energy at 0 K (Hartree): -384.894489
Internal energy at 298.15 K (Hartree): -384.886388
Enthalpy at 298.15 K (Hartree): -384.885444
Free energy at 298.15 K (Hartree): -384.926878
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1682.9596852211
Atomization energy at 298.15 K (kcal/mol): -1693.873949258
Atomization enthalpy at 298.15 K (kcal/mol): -1703.95048878
Atomization free energy at 298.15 K (kcal/mol): -1562.900270778