Molecule SMILES: COCC1COC1C=O
Rotational constants A, B, C (GHz): 2.39391, 1.08662, 0.80498
Dipole moment mu (Debye): 1.6017
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1428.1404
Zero-point vibrational energy (Hartree): 0.156454
Internal energy at 0 K (Hartree): -460.130551
Internal energy at 298.15 K (Hartree): -460.1207
Enthalpy at 298.15 K (Hartree): -460.119756
Free energy at 298.15 K (Hartree): -460.167001
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1790.5668110681
Atomization energy at 298.15 K (kcal/mol): -1801.271487099
Atomization enthalpy at 298.15 K (kcal/mol): -1811.940395117
Atomization free energy at 298.15 K (kcal/mol): -1663.6725685971