Molecule SMILES: ON=C1CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.82593, 1.31453, 1.04672
Dipole moment mu (Debye): 2.1257
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1167.3385
Zero-point vibrational energy (Hartree): 0.146739
Internal energy at 0 K (Hartree): -439.008257
Internal energy at 298.15 K (Hartree): -438.999731
Enthalpy at 298.15 K (Hartree): -438.998787
Free energy at 298.15 K (Hartree): -439.041856
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1701.8979068411
Atomization energy at 298.15 K (kcal/mol): -1712.545479553
Atomization enthalpy at 298.15 K (kcal/mol): -1722.621391566
Atomization free energy at 298.15 K (kcal/mol): -1579.84803385