Molecule SMILES: CN=C1CN=C(N1)C=O
Rotational constants A, B, C (GHz): 3.10058, 1.15499, 0.85044
Dipole moment mu (Debye): 0.6004
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1299.4337
Zero-point vibrational energy (Hartree): 0.123739
Internal energy at 0 K (Hartree): -434.097077
Internal energy at 298.15 K (Hartree): -434.088304
Enthalpy at 298.15 K (Hartree): -434.087359
Free energy at 298.15 K (Hartree): -434.131285
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1597.100766296
Atomization energy at 298.15 K (kcal/mol): -1605.815611288
Atomization enthalpy at 298.15 K (kcal/mol): -1614.704903782
Atomization free energy at 298.15 K (kcal/mol): -1488.443817892