Molecule SMILES: O1C2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.65203, 2.67062, 2.59383
Dipole moment mu (Debye): 0.151
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 628.7976
Zero-point vibrational energy (Hartree): 0.109079
Internal energy at 0 K (Hartree): -382.487845
Internal energy at 298.15 K (Hartree): -382.482649
Enthalpy at 298.15 K (Hartree): -382.481705
Free energy at 298.15 K (Hartree): -382.516771
Heat capacity at 298.15 K (cal/mol K): 22.034
Atomization energy at 0 K (kcal/mol): -1428.472155253
Atomization energy at 298.15 K (kcal/mol): -1437.655121959
Atomization enthalpy at 298.15 K (kcal/mol): -1445.359677461
Atomization free energy at 298.15 K (kcal/mol): -1332.981600687