Molecule SMILES: CC1=CCCC11CC1O
Rotational constants A, B, C (GHz): 2.33961, 1.52861, 1.16106
Dipole moment mu (Debye): 1.46
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1160.9166
Zero-point vibrational energy (Hartree): 0.18237
Internal energy at 0 K (Hartree): -387.092488
Internal energy at 298.15 K (Hartree): -387.083521
Enthalpy at 298.15 K (Hartree): -387.082577
Free energy at 298.15 K (Hartree): -387.125736
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -2039.6910216131
Atomization energy at 298.15 K (kcal/mol): -2052.7287761061
Atomization enthalpy at 298.15 K (kcal/mol): -2064.583676134
Atomization free energy at 298.15 K (kcal/mol): -1897.9285808961