Molecule SMILES: CN=C(CCO)NC=O
Rotational constants A, B, C (GHz): 1.71662, 1.20835, 0.7186
Dipole moment mu (Debye): 3.7321
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1537.9244
Zero-point vibrational energy (Hartree): 0.157191
Internal energy at 0 K (Hartree): -456.363767
Internal energy at 298.15 K (Hartree): -456.353246
Enthalpy at 298.15 K (Hartree): -456.352302
Free energy at 298.15 K (Hartree): -456.400213
Heat capacity at 298.15 K (cal/mol K): 36.183
Atomization energy at 0 K (kcal/mol): -1776.036840173
Atomization energy at 298.15 K (kcal/mol): -1786.320457665
Atomization enthalpy at 298.15 K (kcal/mol): -1796.989365683
Atomization free energy at 298.15 K (kcal/mol): -1648.7798975