Molecule SMILES: COC12CC1OC2C=O
Rotational constants A, B, C (GHz): 2.50208, 1.43703, 1.14456
Dipole moment mu (Debye): 3.3962
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1108.6937
Zero-point vibrational energy (Hartree): 0.132856
Internal energy at 0 K (Hartree): -458.901239
Internal energy at 298.15 K (Hartree): -458.89248
Enthalpy at 298.15 K (Hartree): -458.891536
Free energy at 298.15 K (Hartree): -458.935141
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1647.0140871741
Atomization energy at 298.15 K (kcal/mol): -1656.6268975451
Atomization enthalpy at 298.15 K (kcal/mol): -1666.109813553
Atomization free energy at 298.15 K (kcal/mol): -1531.891913543