Molecule SMILES: CC1=CCCC=CC1O
Rotational constants A, B, C (GHz): 2.27763, 1.48805, 1.03284
Dipole moment mu (Debye): 1.6268
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1232.7949
Zero-point vibrational energy (Hartree): 0.18337
Internal energy at 0 K (Hartree): -387.097645
Internal energy at 298.15 K (Hartree): -387.088562
Enthalpy at 298.15 K (Hartree): -387.087618
Free energy at 298.15 K (Hartree): -387.131405
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -2042.9270855261
Atomization energy at 298.15 K (kcal/mol): -2055.8920489751
Atomization enthalpy at 298.15 K (kcal/mol): -2067.746949003
Atomization free energy at 298.15 K (kcal/mol): -1901.485929417