Molecule SMILES: CC1=CN=C(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.1625, 1.40858, 0.98635
Dipole moment mu (Debye): 2.6865
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1186.5928
Zero-point vibrational energy (Hartree): 0.13558
Internal energy at 0 K (Hartree): -418.050554
Internal energy at 298.15 K (Hartree): -418.04204
Enthalpy at 298.15 K (Hartree): -418.041096
Free energy at 298.15 K (Hartree): -418.083657
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1716.511336433
Atomization energy at 298.15 K (kcal/mol): -1726.2778865091
Atomization enthalpy at 298.15 K (kcal/mol): -1735.760802517
Atomization free energy at 298.15 K (kcal/mol): -1600.7836166171