Molecule SMILES: c1cnc-2n[nH]nnc12
Rotational constants A, B, C (GHz): 4.09208, 1.80636, 1.25317
Dipole moment mu (Debye): 0.8777
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 880.651
Zero-point vibrational energy (Hartree): 0.081578
Internal energy at 0 K (Hartree): -427.81814
Internal energy at 298.15 K (Hartree): -427.812517
Enthalpy at 298.15 K (Hartree): -427.811572
Free energy at 298.15 K (Hartree): -427.848086
Heat capacity at 298.15 K (cal/mol K): 22.282
Atomization energy at 0 K (kcal/mol): -1261.875418352
Atomization energy at 298.15 K (kcal/mol): -1269.012078209
Atomization enthalpy at 298.15 K (kcal/mol): -1275.529386683
Atomization free energy at 298.15 K (kcal/mol): -1176.925759968