Molecule SMILES: OC1(CCOC1=O)C=O
Rotational constants A, B, C (GHz): 2.70021, 1.50647, 1.20646
Dipole moment mu (Debye): 4.3602
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1025.2446
Zero-point vibrational energy (Hartree): 0.11159
Internal energy at 0 K (Hartree): -494.94634
Internal energy at 298.15 K (Hartree): -494.938174
Enthalpy at 298.15 K (Hartree): -494.93723
Free energy at 298.15 K (Hartree): -494.979385
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1538.9821377341
Atomization energy at 298.15 K (kcal/mol): -1547.189327945
Atomization enthalpy at 298.15 K (kcal/mol): -1555.486251943
Atomization free energy at 298.15 K (kcal/mol): -1436.43712699