Molecule SMILES: CCC1OCOC1C=O
Rotational constants A, B, C (GHz): 2.46707, 1.33086, 1.03965
Dipole moment mu (Debye): 3.1311
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1216.6186
Zero-point vibrational energy (Hartree): 0.157725
Internal energy at 0 K (Hartree): -460.168591
Internal energy at 298.15 K (Hartree): -460.159282
Enthalpy at 298.15 K (Hartree): -460.158338
Free energy at 298.15 K (Hartree): -460.203765
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1814.4372534281
Atomization energy at 298.15 K (kcal/mol): -1825.482039337
Atomization enthalpy at 298.15 K (kcal/mol): -1836.150947355
Atomization free energy at 298.15 K (kcal/mol): -1686.742309473