Molecule SMILES: c1cnc-2c[nH]cnc12
Rotational constants A, B, C (GHz): 3.98869, 1.72975, 1.20653
Dipole moment mu (Debye): 4.8077
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 937.8904
Zero-point vibrational energy (Hartree): 0.106406
Internal energy at 0 K (Hartree): -395.793008
Internal energy at 298.15 K (Hartree): -395.787129
Enthalpy at 298.15 K (Hartree): -395.786185
Free energy at 298.15 K (Hartree): -395.823091
Heat capacity at 298.15 K (cal/mol K): 23.972
Atomization energy at 0 K (kcal/mol): -1543.313204852
Atomization energy at 298.15 K (kcal/mol): -1552.067582911
Atomization enthalpy at 298.15 K (kcal/mol): -1559.771510904
Atomization free energy at 298.15 K (kcal/mol): -1445.694767267