Molecule SMILES: CC([NH+]=CN)C([O-])=O
Rotational constants A, B, C (GHz): 3.802, 1.2033, 1.00899
Dipole moment mu (Debye): 7.1751
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1149.8946
Zero-point vibrational energy (Hartree): 0.129599
Internal energy at 0 K (Hartree): -417.106028
Internal energy at 298.15 K (Hartree): -417.097165
Enthalpy at 298.15 K (Hartree): -417.09622
Free energy at 298.15 K (Hartree): -417.139977
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1518.493968884
Atomization energy at 298.15 K (kcal/mol): -1527.1517105571
Atomization enthalpy at 298.15 K (kcal/mol): -1536.04163056
Atomization free energy at 298.15 K (kcal/mol): -1412.168216415