Molecule SMILES: OC1C=CC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.28647, 1.62963, 1.13976
Dipole moment mu (Debye): 3.4824
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 993.265
Zero-point vibrational energy (Hartree): 0.102676
Internal energy at 0 K (Hartree): -436.6624
Internal energy at 298.15 K (Hartree): -436.655634
Enthalpy at 298.15 K (Hartree): -436.65469
Free energy at 298.15 K (Hartree): -436.693636
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1485.5547664561
Atomization energy at 298.15 K (kcal/mol): -1493.7525440321
Atomization enthalpy at 298.15 K (kcal/mol): -1501.456472025
Atomization free energy at 298.15 K (kcal/mol): -1388.7640132421