Molecule SMILES: N=C1CN2C=CC=C2O1
Rotational constants A, B, C (GHz): 4.96073, 1.36124, 1.07537
Dipole moment mu (Debye): 1.13
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1050.8567
Zero-point vibrational energy (Hartree): 0.115553
Internal energy at 0 K (Hartree): -416.848376
Internal energy at 298.15 K (Hartree): -416.841629
Enthalpy at 298.15 K (Hartree): -416.840685
Free energy at 298.15 K (Hartree): -416.879676
Heat capacity at 298.15 K (cal/mol K): 26.416
Atomization energy at 0 K (kcal/mol): -1589.985441745
Atomization energy at 298.15 K (kcal/mol): -1599.083694736
Atomization enthalpy at 298.15 K (kcal/mol): -1607.380618734
Atomization free energy at 298.15 K (kcal/mol): -1486.497284974