Molecule SMILES: C1CC2(C1)C1CC2C1
Rotational constants A, B, C (GHz): 4.38209, 1.81239, 1.56515
Dipole moment mu (Debye): 0.1125
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3731
Electronic spatial extent r2 (Bohr^2): 894.9607
Zero-point vibrational energy (Hartree): 0.179188
Internal energy at 0 K (Hartree): -311.807365
Internal energy at 298.15 K (Hartree): -311.800616
Enthalpy at 298.15 K (Hartree): -311.799672
Free energy at 298.15 K (Hartree): -311.838139
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1901.297676717
Atomization energy at 298.15 K (kcal/mol): -1914.8386934281
Atomization enthalpy at 298.15 K (kcal/mol): -1926.10122496
Atomization free energy at 298.15 K (kcal/mol): -1767.3659208111