Molecule SMILES: OC1CC=CCC11CO1
Rotational constants A, B, C (GHz): 2.40497, 1.63032, 1.35942
Dipole moment mu (Debye): 1.4751
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1035.9815
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -423.017998
Internal energy at 298.15 K (Hartree): -423.009898
Enthalpy at 298.15 K (Hartree): -423.008954
Free energy at 298.15 K (Hartree): -423.050362
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1856.614643354
Atomization energy at 298.15 K (kcal/mol): -1868.4187151531
Atomization enthalpy at 298.15 K (kcal/mol): -1879.087623171
Atomization free energy at 298.15 K (kcal/mol): -1727.412422781