Molecule SMILES: CCOC1COC1C=O
Rotational constants A, B, C (GHz): 2.36759, 1.24987, 0.89806
Dipole moment mu (Debye): 2.1899
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1322.2823
Zero-point vibrational energy (Hartree): 0.156406
Internal energy at 0 K (Hartree): -460.139004
Internal energy at 298.15 K (Hartree): -460.129354
Enthalpy at 298.15 K (Hartree): -460.12841
Free energy at 298.15 K (Hartree): -460.174572
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1795.8711446451
Atomization energy at 298.15 K (kcal/mol): -1806.7019499851
Atomization enthalpy at 298.15 K (kcal/mol): -1817.370858003
Atomization free energy at 298.15 K (kcal/mol): -1668.4234392361