Molecule SMILES: CC1(CC1)c2ccc[nH]2
Rotational constants A, B, C (GHz): 3.49426, 1.15476, 1.08682
Dipole moment mu (Debye): 1.7606
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1218.534
Zero-point vibrational energy (Hartree): 0.172416
Internal energy at 0 K (Hartree): -366.042189
Internal energy at 298.15 K (Hartree): -366.033701
Enthalpy at 298.15 K (Hartree): -366.032756
Free energy at 298.15 K (Hartree): -366.075605
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1996.1996278411
Atomization energy at 298.15 K (kcal/mol): -2008.6494064011
Atomization enthalpy at 298.15 K (kcal/mol): -2019.910682915
Atomization free energy at 298.15 K (kcal/mol): -1861.1760062751