Molecule SMILES: CCNC=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 6.41728, 0.52597, 0.50649
Dipole moment mu (Debye): 7.8035
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 2153.8174
Zero-point vibrational energy (Hartree): 0.158053
Internal energy at 0 K (Hartree): -456.38819
Internal energy at 298.15 K (Hartree): -456.377969
Enthalpy at 298.15 K (Hartree): -456.377025
Free energy at 298.15 K (Hartree): -456.425909
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1791.36249248
Atomization energy at 298.15 K (kcal/mol): -1801.8343626721
Atomization enthalpy at 298.15 K (kcal/mol): -1812.50327069
Atomization free energy at 298.15 K (kcal/mol): -1664.904368764