Molecule SMILES: CN=C1C2CC2N1C=O
Rotational constants A, B, C (GHz): 2.34798, 1.63933, 1.04942
Dipole moment mu (Debye): 3.7886
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1136.5938
Zero-point vibrational energy (Hartree): 0.135402
Internal energy at 0 K (Hartree): -417.992443
Internal energy at 298.15 K (Hartree): -417.984035
Enthalpy at 298.15 K (Hartree): -417.983091
Free energy at 298.15 K (Hartree): -418.025777
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1680.046160934
Atomization energy at 298.15 K (kcal/mol): -1689.8792269641
Atomization enthalpy at 298.15 K (kcal/mol): -1699.362142972
Atomization free energy at 298.15 K (kcal/mol): -1564.463395697