Molecule SMILES: ON=C1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.93273, 1.06284, 0.8166
Dipole moment mu (Debye): 1.247
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1373.1613
Zero-point vibrational energy (Hartree): 0.146184
Internal energy at 0 K (Hartree): -439.004656
Internal energy at 298.15 K (Hartree): -438.995797
Enthalpy at 298.15 K (Hartree): -438.994853
Free energy at 298.15 K (Hartree): -439.039249
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1699.6382469321
Atomization energy at 298.15 K (kcal/mol): -1710.0768591471
Atomization enthalpy at 298.15 K (kcal/mol): -1720.15277116
Atomization free energy at 298.15 K (kcal/mol): -1578.212117887