Molecule SMILES: O1C=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.94896, 2.01581, 1.33456
Dipole moment mu (Debye): 4.0905
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1395
Electronic spatial extent r2 (Bohr^2): 802.9995
Zero-point vibrational energy (Hartree): 0.060723
Internal energy at 0 K (Hartree): -413.47313
Internal energy at 298.15 K (Hartree): -413.466964
Enthalpy at 298.15 K (Hartree): -413.46602
Free energy at 298.15 K (Hartree): -413.503687
Heat capacity at 298.15 K (cal/mol K): 22.218
Atomization energy at 0 K (kcal/mol): -1122.3726375441
Atomization energy at 298.15 K (kcal/mol): -1127.3914545261
Atomization enthalpy at 298.15 K (kcal/mol): -1132.724026008
Atomization free energy at 298.15 K (kcal/mol): -1054.0312598631