Molecule SMILES: CN=C1OC=CC(N)=C1
Rotational constants A, B, C (GHz): 3.86133, 1.1494, 0.89124
Dipole moment mu (Debye): 4.3159
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1279.4095
Zero-point vibrational energy (Hartree): 0.136494
Internal energy at 0 K (Hartree): -418.040585
Internal energy at 298.15 K (Hartree): -418.031987
Enthalpy at 298.15 K (Hartree): -418.031043
Free energy at 298.15 K (Hartree): -418.073888
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1710.2556992121
Atomization energy at 298.15 K (kcal/mol): -1719.969538532
Atomization enthalpy at 298.15 K (kcal/mol): -1729.45245454
Atomization free energy at 298.15 K (kcal/mol): -1594.653481196