Molecule SMILES: N=CN1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.74028, 1.57065, 1.00459
Dipole moment mu (Debye): 2.7425
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1123.4644
Zero-point vibrational energy (Hartree): 0.12731
Internal energy at 0 K (Hartree): -434.124961
Internal energy at 298.15 K (Hartree): -434.117073
Enthalpy at 298.15 K (Hartree): -434.116128
Free energy at 298.15 K (Hartree): -434.157936
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1614.598227252
Atomization energy at 298.15 K (kcal/mol): -1623.868417709
Atomization enthalpy at 298.15 K (kcal/mol): -1632.757710203
Atomization free energy at 298.15 K (kcal/mol): -1505.167560251