Molecule SMILES: CCC1CC1C(C)C
Rotational constants A, B, C (GHz): 3.53909, 1.11302, 0.96154
Dipole moment mu (Debye): 0.0868
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3504
Electronic spatial extent r2 (Bohr^2): 1358.9361
Zero-point vibrational energy (Hartree): 0.222088
Internal energy at 0 K (Hartree): -314.273002
Internal energy at 298.15 K (Hartree): -314.262945
Enthalpy at 298.15 K (Hartree): -314.262001
Free energy at 298.15 K (Hartree): -314.307817
Heat capacity at 298.15 K (cal/mol K): 37.279
Atomization energy at 0 K (kcal/mol): -2192.8038451221
Atomization energy at 298.15 K (kcal/mol): -2207.8232730371
Atomization enthalpy at 298.15 K (kcal/mol): -2221.457788589
Atomization free energy at 298.15 K (kcal/mol): -2034.665929541