Molecule SMILES: c1cnc(nc1)N(=O)=O
Rotational constants A, B, C (GHz): 4.17838, 1.3414, 1.05846
Dipole moment mu (Debye): 6.1027
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0903
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1036.0362
Zero-point vibrational energy (Hartree): 0.079096
Internal energy at 0 K (Hartree): -468.765362
Internal energy at 298.15 K (Hartree): -468.758655
Enthalpy at 298.15 K (Hartree): -468.757711
Free energy at 298.15 K (Hartree): -468.797669
Heat capacity at 298.15 K (cal/mol K): 23.867
Atomization energy at 0 K (kcal/mol): -1252.956005426
Atomization energy at 298.15 K (kcal/mol): -1259.412445527
Atomization enthalpy at 298.15 K (kcal/mol): -1265.9303815099
Atomization free energy at 298.15 K (kcal/mol): -1169.592062285