Molecule SMILES: CC1C2C(C)C1C21CC1
Rotational constants A, B, C (GHz): 2.86657, 1.3431, 1.05298
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.102
HOMO-LUMO gap (Hartree): 0.3659
Electronic spatial extent r2 (Bohr^2): 1254.4896
Zero-point vibrational energy (Hartree): 0.205395
Internal energy at 0 K (Hartree): -351.080316
Internal energy at 298.15 K (Hartree): -351.071155
Enthalpy at 298.15 K (Hartree): -351.070211
Free energy at 298.15 K (Hartree): -351.11405
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -2168.386214914
Atomization energy at 298.15 K (kcal/mol): -2183.0799656581
Atomization enthalpy at 298.15 K (kcal/mol): -2196.120857696
Atomization free energy at 298.15 K (kcal/mol): -2013.8138054711