Molecule SMILES: CC1(CC1)c2cnc[nH]2
Rotational constants A, B, C (GHz): 3.56637, 1.16264, 1.08229
Dipole moment mu (Debye): 3.6959
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1194.7825
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -382.10157
Internal energy at 298.15 K (Hartree): -382.093292
Enthalpy at 298.15 K (Hartree): -382.092348
Free energy at 298.15 K (Hartree): -382.134909
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1884.857568426
Atomization energy at 298.15 K (kcal/mol): -1896.5499436231
Atomization enthalpy at 298.15 K (kcal/mol): -1907.218851641
Atomization free energy at 298.15 K (kcal/mol): -1756.1630026341