Molecule SMILES: CN1C=CC(OC=N)=C1
Rotational constants A, B, C (GHz): 6.1671, 0.82748, 0.75019
Dipole moment mu (Debye): 4.8067
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1491.6488
Zero-point vibrational energy (Hartree): 0.13623
Internal energy at 0 K (Hartree): -418.030523
Internal energy at 298.15 K (Hartree): -418.021709
Enthalpy at 298.15 K (Hartree): -418.020765
Free energy at 298.15 K (Hartree): -418.065162
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1703.9417036541
Atomization energy at 298.15 K (kcal/mol): -1713.52000103
Atomization enthalpy at 298.15 K (kcal/mol): -1723.002917038
Atomization free energy at 298.15 K (kcal/mol): -1589.177837662