Molecule SMILES: ON=C1C2CCC1C2O
Rotational constants A, B, C (GHz): 2.31424, 1.55377, 1.21688
Dipole moment mu (Debye): 1.1857
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1083.975
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -439.020865
Internal energy at 298.15 K (Hartree): -439.01287
Enthalpy at 298.15 K (Hartree): -439.011926
Free energy at 298.15 K (Hartree): -439.053196
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1709.8095403131
Atomization energy at 298.15 K (kcal/mol): -1720.790320304
Atomization enthalpy at 298.15 K (kcal/mol): -1730.866232317
Atomization free energy at 298.15 K (kcal/mol): -1586.96398591