Molecule SMILES: CC1CCCC=CC=C1
Rotational constants A, B, C (GHz): 2.34222, 1.46785, 1.03146
Dipole moment mu (Debye): 0.4185
Isotropic polarizability alpha (Bohr^3): 94.75
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1257.4996
Zero-point vibrational energy (Hartree): 0.208173
Internal energy at 0 K (Hartree): -351.171071
Internal energy at 298.15 K (Hartree): -351.162396
Enthalpy at 298.15 K (Hartree): -351.161452
Free energy at 298.15 K (Hartree): -351.20399
Heat capacity at 298.15 K (cal/mol K): 34.793
Atomization energy at 0 K (kcal/mol): -2225.335794209
Atomization energy at 298.15 K (kcal/mol): -2240.3345143271
Atomization enthalpy at 298.15 K (kcal/mol): -2253.375406365
Atomization free energy at 298.15 K (kcal/mol): -2070.251964931