Molecule SMILES: CC1=CCCC2CC1O2
Rotational constants A, B, C (GHz): 2.55654, 1.65468, 1.22058
Dipole moment mu (Debye): 1.6692
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1107.5448
Zero-point vibrational energy (Hartree): 0.184649
Internal energy at 0 K (Hartree): -387.088304
Internal energy at 298.15 K (Hartree): -387.080351
Enthalpy at 298.15 K (Hartree): -387.079407
Free energy at 298.15 K (Hartree): -387.12038
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -2037.0655239571
Atomization energy at 298.15 K (kcal/mol): -2050.7395725761
Atomization enthalpy at 298.15 K (kcal/mol): -2062.594472604
Atomization free energy at 298.15 K (kcal/mol): -1894.5676426921