Molecule SMILES: C1C2NC1C1=C2ON=C1
Rotational constants A, B, C (GHz): 4.23624, 1.56679, 1.37568
Dipole moment mu (Debye): 2.5162
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 913.307
Zero-point vibrational energy (Hartree): 0.116841
Internal energy at 0 K (Hartree): -416.727023
Internal energy at 298.15 K (Hartree): -416.721165
Enthalpy at 298.15 K (Hartree): -416.720221
Free energy at 298.15 K (Hartree): -416.757284
Heat capacity at 298.15 K (cal/mol K): 23.954
Atomization energy at 0 K (kcal/mol): -1513.835342068
Atomization energy at 298.15 K (kcal/mol): -1523.49145056
Atomization enthalpy at 298.15 K (kcal/mol): -1531.788374558
Atomization free energy at 298.15 K (kcal/mol): -1409.6952034461