Molecule SMILES: CC1(Cn2c1ccc2)C
Rotational constants A, B, C (GHz): 3.33657, 1.31789, 1.19649
Dipole moment mu (Debye): 2.0198
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1140.4783
Zero-point vibrational energy (Hartree): 0.171832
Internal energy at 0 K (Hartree): -366.024757
Internal energy at 298.15 K (Hartree): -366.016279
Enthalpy at 298.15 K (Hartree): -366.015335
Free energy at 298.15 K (Hartree): -366.057873
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1985.260890953
Atomization energy at 298.15 K (kcal/mol): -1997.716944603
Atomization enthalpy at 298.15 K (kcal/mol): -2008.978848626
Atomization free energy at 298.15 K (kcal/mol): -1850.049016687