Molecule SMILES: CC1CCCC=CC1O
Rotational constants A, B, C (GHz): 2.22083, 1.48419, 1.0633
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1242.7656
Zero-point vibrational energy (Hartree): 0.207009
Internal energy at 0 K (Hartree): -388.303576
Internal energy at 298.15 K (Hartree): -388.294109
Enthalpy at 298.15 K (Hartree): -388.293165
Free energy at 298.15 K (Hartree): -388.337743
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -2171.8080214911
Atomization energy at 298.15 K (kcal/mol): -2186.3091269721
Atomization enthalpy at 298.15 K (kcal/mol): -2199.35001901
Atomization free energy at 298.15 K (kcal/mol): -2017.2512997731