Molecule SMILES: CC1N=CN(C=O)C1C
Rotational constants A, B, C (GHz): 3.2985, 1.20896, 0.95747
Dipole moment mu (Debye): 3.8016
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1242.7392
Zero-point vibrational energy (Hartree): 0.159686
Internal energy at 0 K (Hartree): -419.25416
Internal energy at 298.15 K (Hartree): -419.245268
Enthalpy at 298.15 K (Hartree): -419.244324
Free energy at 298.15 K (Hartree): -419.287985
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1843.933313973
Atomization energy at 298.15 K (kcal/mol): -1855.239771135
Atomization enthalpy at 298.15 K (kcal/mol): -1865.908679153
Atomization free energy at 298.15 K (kcal/mol): -1715.287693883