Molecule SMILES: CC1=CC=CCCC1O
Rotational constants A, B, C (GHz): 2.3957, 1.50062, 0.9847
Dipole moment mu (Debye): 0.9151
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1238.3214
Zero-point vibrational energy (Hartree): 0.183461
Internal energy at 0 K (Hartree): -387.106762
Internal energy at 298.15 K (Hartree): -387.097876
Enthalpy at 298.15 K (Hartree): -387.096932
Free energy at 298.15 K (Hartree): -387.140099
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2048.6480850791
Atomization energy at 298.15 K (kcal/mol): -2061.7366678011
Atomization enthalpy at 298.15 K (kcal/mol): -2073.591567829
Atomization free energy at 298.15 K (kcal/mol): -1906.9414926631