Molecule SMILES: ON=C1CC2COC1O2
Rotational constants A, B, C (GHz): 3.36906, 1.41495, 1.258
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1012.4039
Zero-point vibrational energy (Hartree): 0.125789
Internal energy at 0 K (Hartree): -474.977936
Internal energy at 298.15 K (Hartree): -474.9708
Enthalpy at 298.15 K (Hartree): -474.969856
Free energy at 298.15 K (Hartree): -475.0096
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1546.5379736031
Atomization energy at 298.15 K (kcal/mol): -1556.2800508281
Atomization enthalpy at 298.15 K (kcal/mol): -1565.169970831
Atomization free energy at 298.15 K (kcal/mol): -1436.388808797