Molecule SMILES: CCCC1CC=CCO1
Rotational constants A, B, C (GHz): 4.06895, 0.8465, 0.73251
Dipole moment mu (Debye): 1.0204
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1626.748
Zero-point vibrational energy (Hartree): 0.206093
Internal energy at 0 K (Hartree): -388.308233
Internal energy at 298.15 K (Hartree): -388.298753
Enthalpy at 298.15 K (Hartree): -388.297809
Free energy at 298.15 K (Hartree): -388.342995
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -2174.730330904
Atomization energy at 298.15 K (kcal/mol): -2189.2232787681
Atomization enthalpy at 298.15 K (kcal/mol): -2202.264170806
Atomization free energy at 298.15 K (kcal/mol): -2020.546977041