Molecule SMILES: COC1C(O)C1CC=O
Rotational constants A, B, C (GHz): 3.44853, 0.86604, 0.80682
Dipole moment mu (Debye): 4.5763
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1468.5424
Zero-point vibrational energy (Hartree): 0.156148
Internal energy at 0 K (Hartree): -460.131569
Internal energy at 298.15 K (Hartree): -460.121548
Enthalpy at 298.15 K (Hartree): -460.120604
Free energy at 298.15 K (Hartree): -460.167705
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -1791.2056152301
Atomization energy at 298.15 K (kcal/mol): -1801.803614731
Atomization enthalpy at 298.15 K (kcal/mol): -1812.472522749
Atomization free energy at 298.15 K (kcal/mol): -1664.114334933