Molecule SMILES: ON=C1COC2CC1C2
Rotational constants A, B, C (GHz): 3.39039, 1.33541, 1.1324
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1097.1461
Zero-point vibrational energy (Hartree): 0.148743
Internal energy at 0 K (Hartree): -439.028808
Internal energy at 298.15 K (Hartree): -439.021136
Enthalpy at 298.15 K (Hartree): -439.020191
Free energy at 298.15 K (Hartree): -439.061128
Heat capacity at 298.15 K (cal/mol K): 30.156
Atomization energy at 0 K (kcal/mol): -1714.7938443001
Atomization energy at 298.15 K (kcal/mol): -1725.9773096981
Atomization enthalpy at 298.15 K (kcal/mol): -1736.052594202
Atomization free energy at 298.15 K (kcal/mol): -1591.941387298