Molecule SMILES: NC1=CC(=N)ON=C1O
Rotational constants A, B, C (GHz): 3.19051, 1.43894, 0.99218
Dipole moment mu (Debye): 4.8594
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1100.0005
Zero-point vibrational energy (Hartree): 0.101484
Internal energy at 0 K (Hartree): -469.996637
Internal energy at 298.15 K (Hartree): -469.988855
Enthalpy at 298.15 K (Hartree): -469.987911
Free energy at 298.15 K (Hartree): -470.028719
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1397.740529487
Atomization energy at 298.15 K (kcal/mol): -1405.299502901
Atomization enthalpy at 298.15 K (kcal/mol): -1413.003430894
Atomization free energy at 298.15 K (kcal/mol): -1300.864435049