Molecule SMILES: CC1CC(C)C1C
Rotational constants A, B, C (GHz): 4.01416, 2.07428, 1.61846
Dipole moment mu (Debye): 0.1391
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3575
Electronic spatial extent r2 (Bohr^2): 874.545
Zero-point vibrational energy (Hartree): 0.194624
Internal energy at 0 K (Hartree): -274.987123
Internal energy at 298.15 K (Hartree): -274.978912
Enthalpy at 298.15 K (Hartree): -274.977968
Free energy at 298.15 K (Hartree): -275.018819
Heat capacity at 298.15 K (cal/mol K): 31.376
Atomization energy at 0 K (kcal/mol): -1917.602870573
Atomization energy at 298.15 K (kcal/mol): -1931.114394361
Atomization enthalpy at 298.15 K (kcal/mol): -1942.970549407
Atomization free energy at 298.15 K (kcal/mol): -1780.005834598