Molecule SMILES: C1C2N1CC1=C2ON=C1
Rotational constants A, B, C (GHz): 4.1344, 1.56532, 1.23955
Dipole moment mu (Debye): 2.4523
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 956.2235
Zero-point vibrational energy (Hartree): 0.115883
Internal energy at 0 K (Hartree): -416.763015
Internal energy at 298.15 K (Hartree): -416.756878
Enthalpy at 298.15 K (Hartree): -416.755934
Free energy at 298.15 K (Hartree): -416.793479
Heat capacity at 298.15 K (cal/mol K): 24.681
Atomization energy at 0 K (kcal/mol): -1536.420645996
Atomization energy at 298.15 K (kcal/mol): -1545.901679477
Atomization enthalpy at 298.15 K (kcal/mol): -1554.198603475
Atomization free energy at 298.15 K (kcal/mol): -1432.407891701