Molecule SMILES: Cn1c(ncn1)N(=O)=O
Rotational constants A, B, C (GHz): 2.93502, 1.70178, 1.08451
Dipole moment mu (Debye): 3.3908
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): -0.103
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1008.1402
Zero-point vibrational energy (Hartree): 0.090305
Internal energy at 0 K (Hartree): -485.995177
Internal energy at 298.15 K (Hartree): -485.987772
Enthalpy at 298.15 K (Hartree): -485.986827
Free energy at 298.15 K (Hartree): -486.027915
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1248.220195003
Atomization energy at 298.15 K (kcal/mol): -1255.126559057
Atomization enthalpy at 298.15 K (kcal/mol): -1262.236863536
Atomization free energy at 298.15 K (kcal/mol): -1158.133120436