Molecule SMILES: ON=C1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.3452, 1.52711, 1.31064
Dipole moment mu (Debye): 1.8789
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 977.043
Zero-point vibrational energy (Hartree): 0.125572
Internal energy at 0 K (Hartree): -437.785948
Internal energy at 298.15 K (Hartree): -437.779229
Enthalpy at 298.15 K (Hartree): -437.778285
Free energy at 298.15 K (Hartree): -437.816999
Heat capacity at 298.15 K (cal/mol K): 27.289
Atomization energy at 0 K (kcal/mol): -1562.7396284741
Atomization energy at 298.15 K (kcal/mol): -1572.744004461
Atomization enthalpy at 298.15 K (kcal/mol): -1581.633924464
Atomization free energy at 298.15 K (kcal/mol): -1452.4618243231