Molecule SMILES: N=C1CN=CN1CC=O
Rotational constants A, B, C (GHz): 3.24131, 1.10602, 0.88365
Dipole moment mu (Debye): 1.844
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1267.3174
Zero-point vibrational energy (Hartree): 0.124347
Internal energy at 0 K (Hartree): -434.092843
Internal energy at 298.15 K (Hartree): -434.084412
Enthalpy at 298.15 K (Hartree): -434.083468
Free energy at 298.15 K (Hartree): -434.127676
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1594.44389319
Atomization energy at 298.15 K (kcal/mol): -1603.37334626
Atomization enthalpy at 298.15 K (kcal/mol): -1612.263266263
Atomization free energy at 298.15 K (kcal/mol): -1486.179137911