Molecule SMILES: Cn1cnc2c1cc[nH]2
Rotational constants A, B, C (GHz): 3.43805, 1.67216, 1.13304
Dipole moment mu (Debye): 2.0184
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1026.7698
Zero-point vibrational energy (Hartree): 0.128074
Internal energy at 0 K (Hartree): -396.977379
Internal energy at 298.15 K (Hartree): -396.970039
Enthalpy at 298.15 K (Hartree): -396.969095
Free energy at 298.15 K (Hartree): -397.009127
Heat capacity at 298.15 K (cal/mol K): 28.109
Atomization energy at 0 K (kcal/mol): -1658.665046777
Atomization energy at 298.15 K (kcal/mol): -1668.279739675
Atomization enthalpy at 298.15 K (kcal/mol): -1677.169659678
Atomization free energy at 298.15 K (kcal/mol): -1548.720449905