Molecule SMILES: ON=C1COCC2CC12
Rotational constants A, B, C (GHz): 2.96863, 1.35737, 1.01915
Dipole moment mu (Debye): 1.3752
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1160.8542
Zero-point vibrational energy (Hartree): 0.148811
Internal energy at 0 K (Hartree): -439.029636
Internal energy at 298.15 K (Hartree): -439.021724
Enthalpy at 298.15 K (Hartree): -439.02078
Free energy at 298.15 K (Hartree): -439.062234
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1715.313421752
Atomization energy at 298.15 K (kcal/mol): -1726.34628499
Atomization enthalpy at 298.15 K (kcal/mol): -1736.422197003
Atomization free energy at 298.15 K (kcal/mol): -1592.635412252