Molecule SMILES: C12C3C4C1C1C2C3N41
Rotational constants A, B, C (GHz): 3.45519, 3.44518, 3.44502
Dipole moment mu (Debye): 1.8198
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 568.513
Zero-point vibrational energy (Hartree): 0.122191
Internal energy at 0 K (Hartree): -325.38813
Internal energy at 298.15 K (Hartree): -325.383723
Enthalpy at 298.15 K (Hartree): -325.382778
Free energy at 298.15 K (Hartree): -325.416265
Heat capacity at 298.15 K (cal/mol K): 19.808
Atomization energy at 0 K (kcal/mol): -1490.305009586
Atomization energy at 298.15 K (kcal/mol): -1500.872261146
Atomization enthalpy at 298.15 K (kcal/mol): -1509.169185144
Atomization free energy at 298.15 K (kcal/mol): -1387.8365549401