Molecule SMILES: CN1C2C=CC1C2=NO
Rotational constants A, B, C (GHz): 2.50446, 1.61115, 1.26255
Dipole moment mu (Debye): 0.0656
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1041.1546
Zero-point vibrational energy (Hartree): 0.135291
Internal energy at 0 K (Hartree): -417.893232
Internal energy at 298.15 K (Hartree): -417.88527
Enthalpy at 298.15 K (Hartree): -417.884326
Free energy at 298.15 K (Hartree): -417.925435
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1617.7903655351
Atomization energy at 298.15 K (kcal/mol): -1627.9033005791
Atomization enthalpy at 298.15 K (kcal/mol): -1637.386216587
Atomization free energy at 298.15 K (kcal/mol): -1501.497887619