Molecule SMILES: ON=C1CC2COCC12
Rotational constants A, B, C (GHz): 3.57488, 1.16829, 1.04347
Dipole moment mu (Debye): 1.5603
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1176.635
Zero-point vibrational energy (Hartree): 0.148508
Internal energy at 0 K (Hartree): -439.035545
Internal energy at 298.15 K (Hartree): -439.027681
Enthalpy at 298.15 K (Hartree): -439.026737
Free energy at 298.15 K (Hartree): -439.068382
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1719.0213724331
Atomization energy at 298.15 K (kcal/mol): -1730.084356103
Atomization enthalpy at 298.15 K (kcal/mol): -1740.160268116
Atomization free energy at 298.15 K (kcal/mol): -1596.493337584