Molecule SMILES: c1cnc([nH]1)CC2CC2
Rotational constants A, B, C (GHz): 4.62277, 0.92097, 0.86619
Dipole moment mu (Debye): 3.3749
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1388.6067
Zero-point vibrational energy (Hartree): 0.161662
Internal energy at 0 K (Hartree): -382.099569
Internal energy at 298.15 K (Hartree): -382.091358
Enthalpy at 298.15 K (Hartree): -382.090414
Free energy at 298.15 K (Hartree): -382.13399
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1883.601922917
Atomization energy at 298.15 K (kcal/mol): -1895.3363412171
Atomization enthalpy at 298.15 K (kcal/mol): -1906.005249235
Atomization free energy at 298.15 K (kcal/mol): -1755.586321863