Molecule SMILES: CC12CC1CC2C1CC1
Rotational constants A, B, C (GHz): 2.81961, 1.20643, 1.00439
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1307.8599
Zero-point vibrational energy (Hartree): 0.206146
Internal energy at 0 K (Hartree): -351.119124
Internal energy at 298.15 K (Hartree): -351.110202
Enthalpy at 298.15 K (Hartree): -351.109258
Free energy at 298.15 K (Hartree): -351.152701
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -2192.738584186
Atomization energy at 298.15 K (kcal/mol): -2207.5823095811
Atomization enthalpy at 298.15 K (kcal/mol): -2220.623201619
Atomization free energy at 298.15 K (kcal/mol): -2038.06765583