Molecule SMILES: ON=C1CC2CC1C2O
Rotational constants A, B, C (GHz): 3.98152, 1.08575, 1.03545
Dipole moment mu (Debye): 0.7234
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1189.2528
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -439.027378
Internal energy at 298.15 K (Hartree): -439.019508
Enthalpy at 298.15 K (Hartree): -439.018564
Free energy at 298.15 K (Hartree): -439.059482
Heat capacity at 298.15 K (cal/mol K): 31.417
Atomization energy at 0 K (kcal/mol): -1713.89650643
Atomization energy at 298.15 K (kcal/mol): -1724.955725046
Atomization enthalpy at 298.15 K (kcal/mol): -1735.031637059
Atomization free energy at 298.15 K (kcal/mol): -1590.9085074841