Molecule SMILES: CC1CC2C1C2(C)C
Rotational constants A, B, C (GHz): 3.88688, 1.43367, 1.35793
Dipole moment mu (Debye): 0.0979
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1067.4472
Zero-point vibrational energy (Hartree): 0.199765
Internal energy at 0 K (Hartree): -313.052906
Internal energy at 298.15 K (Hartree): -313.044279
Enthalpy at 298.15 K (Hartree): -313.043335
Free energy at 298.15 K (Hartree): -313.0851
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -2055.034244172
Atomization energy at 298.15 K (kcal/mol): -2069.1739044691
Atomization enthalpy at 298.15 K (kcal/mol): -2081.622428011
Atomization free energy at 298.15 K (kcal/mol): -1908.6225892741