Molecule SMILES: CCN=CN(C)C=O
Rotational constants A, B, C (GHz): 5.14013, 0.95962, 0.82098
Dipole moment mu (Debye): 2.9902
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1380.0783
Zero-point vibrational energy (Hartree): 0.152744
Internal energy at 0 K (Hartree): -381.153516
Internal energy at 298.15 K (Hartree): -381.144324
Enthalpy at 298.15 K (Hartree): -381.143379
Free energy at 298.15 K (Hartree): -381.187717
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1684.626349125
Atomization energy at 298.15 K (kcal/mol): -1694.855373334
Atomization enthalpy at 298.15 K (kcal/mol): -1704.931285347
Atomization free energy at 298.15 K (kcal/mol): -1565.343790824