Molecule SMILES: CNC(CC([O-])=O)=[NH+]C
Rotational constants A, B, C (GHz): 1.67419, 1.12858, 0.83351
Dipole moment mu (Debye): 1.2536
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1466.0174
Zero-point vibrational energy (Hartree): 0.155463
Internal energy at 0 K (Hartree): -456.39092
Internal energy at 298.15 K (Hartree): -456.378998
Enthalpy at 298.15 K (Hartree): -456.378054
Free energy at 298.15 K (Hartree): -456.431127
Heat capacity at 298.15 K (cal/mol K): 38.668
Atomization energy at 0 K (kcal/mol): -1793.07559205
Atomization energy at 298.15 K (kcal/mol): -1802.4800694331
Atomization enthalpy at 298.15 K (kcal/mol): -1813.1489774511
Atomization free energy at 298.15 K (kcal/mol): -1668.178710726