Molecule SMILES: CC1CC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.5963, 2.41756, 1.65347
Dipole moment mu (Debye): 0.0976
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3664
Electronic spatial extent r2 (Bohr^2): 910.7184
Zero-point vibrational energy (Hartree): 0.202038
Internal energy at 0 K (Hartree): -313.075299
Internal energy at 298.15 K (Hartree): -313.067609
Enthalpy at 298.15 K (Hartree): -313.066665
Free energy at 298.15 K (Hartree): -313.106459
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -2069.086053209
Atomization energy at 298.15 K (kcal/mol): -2083.8136894391
Atomization enthalpy at 298.15 K (kcal/mol): -2096.262212981
Atomization free energy at 298.15 K (kcal/mol): -1922.025554005