Molecule SMILES: N1C2C1C1NC1C1NC21
Rotational constants A, B, C (GHz): 2.33184, 2.33103, 1.48253
Dipole moment mu (Debye): 3.3349
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 915.8837
Zero-point vibrational energy (Hartree): 0.151907
Internal energy at 0 K (Hartree): -398.041794
Internal energy at 298.15 K (Hartree): -398.035291
Enthalpy at 298.15 K (Hartree): -398.034347
Free energy at 298.15 K (Hartree): -398.07236
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1698.743419098
Atomization energy at 298.15 K (kcal/mol): -1710.660442517
Atomization enthalpy at 298.15 K (kcal/mol): -1720.73635453
Atomization free energy at 298.15 K (kcal/mol): -1574.686144816