Molecule SMILES: ON=C1CC2OC1C2O
Rotational constants A, B, C (GHz): 4.1778, 1.08963, 1.03467
Dipole moment mu (Debye): 1.0886
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1156.6159
Zero-point vibrational energy (Hartree): 0.124381
Internal energy at 0 K (Hartree): -474.945605
Internal energy at 298.15 K (Hartree): -474.938085
Enthalpy at 298.15 K (Hartree): -474.937141
Free energy at 298.15 K (Hartree): -474.97752
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1526.2499801241
Atomization energy at 298.15 K (kcal/mol): -1535.751093893
Atomization enthalpy at 298.15 K (kcal/mol): -1544.641013896
Atomization free energy at 298.15 K (kcal/mol): -1416.2583200771