Molecule SMILES: Cn1cncc1N(=O)=O
Rotational constants A, B, C (GHz): 2.84647, 1.66457, 1.05727
Dipole moment mu (Debye): 4.0547
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1041.0872
Zero-point vibrational energy (Hartree): 0.102277
Internal energy at 0 K (Hartree): -469.957651
Internal energy at 298.15 K (Hartree): -469.950142
Enthalpy at 298.15 K (Hartree): -469.949198
Free energy at 298.15 K (Hartree): -469.99017
Heat capacity at 298.15 K (cal/mol K): 26.891
Atomization energy at 0 K (kcal/mol): -1373.276463613
Atomization energy at 298.15 K (kcal/mol): -1381.0067469841
Atomization enthalpy at 298.15 K (kcal/mol): -1388.710674977
Atomization free energy at 298.15 K (kcal/mol): -1276.674590608