Molecule SMILES: CCN=CNC(=O)CO
Rotational constants A, B, C (GHz): 5.56773, 0.60204, 0.54883
Dipole moment mu (Debye): 2.6227
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1988.8988
Zero-point vibrational energy (Hartree): 0.157684
Internal energy at 0 K (Hartree): -456.378677
Internal energy at 298.15 K (Hartree): -456.368484
Enthalpy at 298.15 K (Hartree): -456.36754
Free energy at 298.15 K (Hartree): -456.41489
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -1785.392999363
Atomization energy at 298.15 K (kcal/mol): -1795.8824398071
Atomization enthalpy at 298.15 K (kcal/mol): -1806.551347825
Atomization free energy at 298.15 K (kcal/mol): -1657.989847093