Molecule SMILES: CC1=CC2CC2(C)C1
Rotational constants A, B, C (GHz): 4.0948, 1.5974, 1.34458
Dipole moment mu (Debye): 0.2877
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1007.174
Zero-point vibrational energy (Hartree): 0.177264
Internal energy at 0 K (Hartree): -311.88323
Internal energy at 298.15 K (Hartree): -311.875302
Enthalpy at 298.15 K (Hartree): -311.874357
Free energy at 298.15 K (Hartree): -311.91484
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1948.9036470021
Atomization energy at 298.15 K (kcal/mol): -1961.704830602
Atomization enthalpy at 298.15 K (kcal/mol): -1972.966734625
Atomization free energy at 298.15 K (kcal/mol): -1815.4964886201