Molecule SMILES: O=CC1CCC=CCC1
Rotational constants A, B, C (GHz): 3.08527, 1.08269, 0.85934
Dipole moment mu (Debye): 2.6568
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1359.6635
Zero-point vibrational energy (Hartree): 0.183508
Internal energy at 0 K (Hartree): -387.114136
Internal energy at 298.15 K (Hartree): -387.105257
Enthalpy at 298.15 K (Hartree): -387.104313
Free energy at 298.15 K (Hartree): -387.148511
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -2053.275336445
Atomization energy at 298.15 K (kcal/mol): -2066.3683117301
Atomization enthalpy at 298.15 K (kcal/mol): -2078.223211758
Atomization free energy at 298.15 K (kcal/mol): -1912.2200983711