Molecule SMILES: OC12C3CCC1=CCC23
Rotational constants A, B, C (GHz): 2.18278, 2.09068, 1.63545
Dipole moment mu (Debye): 1.1403
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 940.5187
Zero-point vibrational energy (Hartree): 0.161289
Internal energy at 0 K (Hartree): -385.850587
Internal energy at 298.15 K (Hartree): -385.843395
Enthalpy at 298.15 K (Hartree): -385.842451
Free energy at 298.15 K (Hartree): -385.881576
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1888.2385869181
Atomization energy at 298.15 K (kcal/mol): -1900.613064398
Atomization enthalpy at 298.15 K (kcal/mol): -1911.281972416
Atomization free energy at 298.15 K (kcal/mol): -1758.4295651421