Molecule SMILES: ON=C1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.61402, 1.29658, 1.21399
Dipole moment mu (Debye): 1.0105
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1040.7081
Zero-point vibrational energy (Hartree): 0.125715
Internal energy at 0 K (Hartree): -474.981751
Internal energy at 298.15 K (Hartree): -474.974666
Enthalpy at 298.15 K (Hartree): -474.973722
Free energy at 298.15 K (Hartree): -475.013366
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1548.931920438
Atomization energy at 298.15 K (kcal/mol): -1558.7060006221
Atomization enthalpy at 298.15 K (kcal/mol): -1567.595920625
Atomization free energy at 298.15 K (kcal/mol): -1438.7520076911