Molecule SMILES: COC1CC1(CO)C=O
Rotational constants A, B, C (GHz): 1.91998, 1.30922, 0.97683
Dipole moment mu (Debye): 2.4676
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1289.1741
Zero-point vibrational energy (Hartree): 0.156078
Internal energy at 0 K (Hartree): -460.140435
Internal energy at 298.15 K (Hartree): -460.130314
Enthalpy at 298.15 K (Hartree): -460.12937
Free energy at 298.15 K (Hartree): -460.175882
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -1796.7691100241
Atomization energy at 298.15 K (kcal/mol): -1807.3043586251
Atomization enthalpy at 298.15 K (kcal/mol): -1817.973266643
Atomization free energy at 298.15 K (kcal/mol): -1669.2454760261