Molecule SMILES: Cn1cc(nn1)C(=N)N
Rotational constants A, B, C (GHz): 4.52379, 1.07063, 0.87123
Dipole moment mu (Debye): 1.6051
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1286.9277
Zero-point vibrational energy (Hartree): 0.12606
Internal energy at 0 K (Hartree): -430.262828
Internal energy at 298.15 K (Hartree): -430.254316
Enthalpy at 298.15 K (Hartree): -430.253372
Free energy at 298.15 K (Hartree): -430.29651
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1540.235900716
Atomization energy at 298.15 K (kcal/mol): -1549.113898048
Atomization enthalpy at 298.15 K (kcal/mol): -1558.003818051
Atomization free energy at 298.15 K (kcal/mol): -1430.888692412