Molecule SMILES: ON=C1CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.76581, 1.08442, 0.97792
Dipole moment mu (Debye): 1.9995
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1227.2581
Zero-point vibrational energy (Hartree): 0.147381
Internal energy at 0 K (Hartree): -439.04388
Internal energy at 298.15 K (Hartree): -439.035523
Enthalpy at 298.15 K (Hartree): -439.034579
Free energy at 298.15 K (Hartree): -439.076483
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1724.251659948
Atomization energy at 298.15 K (kcal/mol): -1735.005281681
Atomization enthalpy at 298.15 K (kcal/mol): -1745.081193694
Atomization free energy at 298.15 K (kcal/mol): -1601.576787993