Molecule SMILES: CC1C(C)C1C
Rotational constants A, B, C (GHz): 3.56333, 3.56313, 2.51002
Dipole moment mu (Debye): 0.0164
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 642.4422
Zero-point vibrational energy (Hartree): 0.165387
Internal energy at 0 K (Hartree): -235.694216
Internal energy at 298.15 K (Hartree): -235.686596
Enthalpy at 298.15 K (Hartree): -235.685652
Free energy at 298.15 K (Hartree): -235.725092
Heat capacity at 298.15 K (cal/mol K): 27.583
Atomization energy at 0 K (kcal/mol): -1637.991762772
Atomization energy at 298.15 K (kcal/mol): -1649.207858638
Atomization enthalpy at 298.15 K (kcal/mol): -1659.285653178
Atomization free energy at 298.15 K (kcal/mol): -1522.378249594