Molecule SMILES: COC1C2OC2CC1=O
Rotational constants A, B, C (GHz): 2.79997, 1.52003, 1.10682
Dipole moment mu (Debye): 3.3728
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1096.8216
Zero-point vibrational energy (Hartree): 0.134727
Internal energy at 0 K (Hartree): -458.952659
Internal energy at 298.15 K (Hartree): -458.944427
Enthalpy at 298.15 K (Hartree): -458.943482
Free energy at 298.15 K (Hartree): -458.985876
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1679.2805999541
Atomization energy at 298.15 K (kcal/mol): -1689.2241075681
Atomization enthalpy at 298.15 K (kcal/mol): -1698.7063960671
Atomization free energy at 298.15 K (kcal/mol): -1563.728582658