Molecule SMILES: CC1=C(C)C2(C)CC1C2
Rotational constants A, B, C (GHz): 2.33559, 1.65607, 1.1611
Dipole moment mu (Debye): 0.198
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1184.0505
Zero-point vibrational energy (Hartree): 0.205076
Internal energy at 0 K (Hartree): -351.147552
Internal energy at 298.15 K (Hartree): -351.138209
Enthalpy at 298.15 K (Hartree): -351.137265
Free energy at 298.15 K (Hartree): -351.180826
Heat capacity at 298.15 K (cal/mol K): 36.549
Atomization energy at 0 K (kcal/mol): -2210.5774100381
Atomization energy at 298.15 K (kcal/mol): -2225.1569541441
Atomization enthalpy at 298.15 K (kcal/mol): -2238.197846182
Atomization free energy at 298.15 K (kcal/mol): -2055.7163464551