Molecule SMILES: CCCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.35129, 0.87251, 0.84118
Dipole moment mu (Debye): 2.0112
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1483.9519
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -387.049567
Internal energy at 298.15 K (Hartree): -387.041001
Enthalpy at 298.15 K (Hartree): -387.040057
Free energy at 298.15 K (Hartree): -387.083486
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -2012.7577078241
Atomization energy at 298.15 K (kcal/mol): -2026.0470934261
Atomization enthalpy at 298.15 K (kcal/mol): -2037.901993454
Atomization free energy at 298.15 K (kcal/mol): -1871.4163256461