Molecule SMILES: c1c2c(ncn1)non2
Rotational constants A, B, C (GHz): 4.1797, 1.76626, 1.24159
Dipole moment mu (Debye): 2.3559
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.1241
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 871.1003
Zero-point vibrational energy (Hartree): 0.069216
Internal energy at 0 K (Hartree): -447.698155
Internal energy at 298.15 K (Hartree): -447.692682
Enthalpy at 298.15 K (Hartree): -447.691738
Free energy at 298.15 K (Hartree): -447.72809
Heat capacity at 298.15 K (cal/mol K): 21.051
Atomization energy at 0 K (kcal/mol): -1198.854689482
Atomization energy at 298.15 K (kcal/mol): -1205.196922945
Atomization enthalpy at 298.15 K (kcal/mol): -1211.121862923
Atomization free energy at 298.15 K (kcal/mol): -1120.635692632