Molecule SMILES: CC1=CCCC1(O)CO
Rotational constants A, B, C (GHz): 2.21926, 1.49365, 1.19878
Dipole moment mu (Debye): 2.4387
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1157.9059
Zero-point vibrational energy (Hartree): 0.181743
Internal energy at 0 K (Hartree): -424.242243
Internal energy at 298.15 K (Hartree): -424.232646
Enthalpy at 298.15 K (Hartree): -424.231702
Free energy at 298.15 K (Hartree): -424.276199
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -1996.987779145
Atomization energy at 298.15 K (kcal/mol): -2009.6295754591
Atomization enthalpy at 298.15 K (kcal/mol): -2021.484475487
Atomization free energy at 298.15 K (kcal/mol): -1855.4135911281