Molecule SMILES: N=C1OC2C3C=CN1C23
Rotational constants A, B, C (GHz): 3.32967, 2.01436, 1.60202
Dipole moment mu (Debye): 3.3933
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 831.899
Zero-point vibrational energy (Hartree): 0.115483
Internal energy at 0 K (Hartree): -416.782077
Internal energy at 298.15 K (Hartree): -416.776076
Enthalpy at 298.15 K (Hartree): -416.775132
Free energy at 298.15 K (Hartree): -416.812286
Heat capacity at 298.15 K (cal/mol K): 24.96
Atomization energy at 0 K (kcal/mol): -1548.3822225541
Atomization energy at 298.15 K (kcal/mol): -1557.948597259
Atomization enthalpy at 298.15 K (kcal/mol): -1566.245521257
Atomization free energy at 298.15 K (kcal/mol): -1444.209453464