Molecule SMILES: CCNC(=O)COC=N
Rotational constants A, B, C (GHz): 5.58061, 0.65558, 0.6168
Dipole moment mu (Debye): 5.5473
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1825.9096
Zero-point vibrational energy (Hartree): 0.15786
Internal energy at 0 K (Hartree): -456.369901
Internal energy at 298.15 K (Hartree): -456.359504
Enthalpy at 298.15 K (Hartree): -456.35856
Free energy at 298.15 K (Hartree): -456.407827
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -1779.8859803791
Atomization energy at 298.15 K (kcal/mol): -1790.247408987
Atomization enthalpy at 298.15 K (kcal/mol): -1800.916317005
Atomization free energy at 298.15 K (kcal/mol): -1653.557751026