Molecule SMILES: Cc1conc1C(C)C
Rotational constants A, B, C (GHz): 2.40558, 1.37381, 1.0052
Dipole moment mu (Debye): 3.0722
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1257.9334
Zero-point vibrational energy (Hartree): 0.169958
Internal energy at 0 K (Hartree): -403.162393
Internal energy at 298.15 K (Hartree): -403.152911
Enthalpy at 298.15 K (Hartree): -403.151967
Free energy at 298.15 K (Hartree): -403.197061
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -1934.952866914
Atomization energy at 298.15 K (kcal/mol): -1946.7782740191
Atomization enthalpy at 298.15 K (kcal/mol): -1958.040178042
Atomization free energy at 298.15 K (kcal/mol): -1800.4588629441