Molecule SMILES: CC1CC=CCCCO1
Rotational constants A, B, C (GHz): 2.42689, 1.4262, 1.02086
Dipole moment mu (Debye): 0.8485
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1262.3185
Zero-point vibrational energy (Hartree): 0.207044
Internal energy at 0 K (Hartree): -388.299889
Internal energy at 298.15 K (Hartree): -388.290932
Enthalpy at 298.15 K (Hartree): -388.289988
Free energy at 298.15 K (Hartree): -388.333048
Heat capacity at 298.15 K (cal/mol K): 35.36
Atomization energy at 0 K (kcal/mol): -2169.4943958081
Atomization energy at 298.15 K (kcal/mol): -2184.3155308791
Atomization enthalpy at 298.15 K (kcal/mol): -2197.356422917
Atomization free energy at 298.15 K (kcal/mol): -2014.3051450181