Molecule SMILES: CC1CCC(C)C1
Rotational constants A, B, C (GHz): 4.95486, 1.79185, 1.44223
Dipole moment mu (Debye): 0.1533
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.299
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3805
Electronic spatial extent r2 (Bohr^2): 929.9492
Zero-point vibrational energy (Hartree): 0.196059
Internal energy at 0 K (Hartree): -275.0143
Internal energy at 298.15 K (Hartree): -275.006377
Enthalpy at 298.15 K (Hartree): -275.005433
Free energy at 298.15 K (Hartree): -275.046602
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1934.656682666
Atomization energy at 298.15 K (kcal/mol): -1948.348929046
Atomization enthalpy at 298.15 K (kcal/mol): -1960.205084092
Atomization free energy at 298.15 K (kcal/mol): -1797.439917145