Molecule SMILES: CN=C1C=CCN1C=O
Rotational constants A, B, C (GHz): 1.98602, 1.82447, 0.96224
Dipole moment mu (Debye): 5.4011
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1193.0007
Zero-point vibrational energy (Hartree): 0.135783
Internal energy at 0 K (Hartree): -418.041287
Internal energy at 298.15 K (Hartree): -418.032621
Enthalpy at 298.15 K (Hartree): -418.031677
Free energy at 298.15 K (Hartree): -418.075234
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1710.6962105301
Atomization energy at 298.15 K (kcal/mol): -1720.3673792381
Atomization enthalpy at 298.15 K (kcal/mol): -1729.850295246
Atomization free energy at 298.15 K (kcal/mol): -1595.4981083101