Molecule SMILES: O=CC1CCCC=CC1
Rotational constants A, B, C (GHz): 3.03913, 1.09038, 0.86408
Dipole moment mu (Debye): 2.8482
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1358.8146
Zero-point vibrational energy (Hartree): 0.183375
Internal energy at 0 K (Hartree): -387.114151
Internal energy at 298.15 K (Hartree): -387.105251
Enthalpy at 298.15 K (Hartree): -387.104307
Free energy at 298.15 K (Hartree): -387.148534
Heat capacity at 298.15 K (cal/mol K): 33.268
Atomization energy at 0 K (kcal/mol): -2053.28474908
Atomization energy at 298.15 K (kcal/mol): -2066.3645466761
Atomization enthalpy at 298.15 K (kcal/mol): -2078.219446704
Atomization free energy at 298.15 K (kcal/mol): -1912.234531078