Molecule SMILES: Cc1noc2n1cnn2
Rotational constants A, B, C (GHz): 3.54782, 1.73965, 1.17587
Dipole moment mu (Debye): 6.1601
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 954.339
Zero-point vibrational energy (Hartree): 0.090934
Internal energy at 0 K (Hartree): -448.90373
Internal energy at 298.15 K (Hartree): -448.897114
Enthalpy at 298.15 K (Hartree): -448.89617
Free energy at 298.15 K (Hartree): -448.934812
Heat capacity at 298.15 K (cal/mol K): 24.802
Atomization energy at 0 K (kcal/mol): -1327.512232243
Atomization energy at 298.15 K (kcal/mol): -1334.914328407
Atomization enthalpy at 298.15 K (kcal/mol): -1342.025260395
Atomization free energy at 298.15 K (kcal/mol): -1236.642026444