Molecule SMILES: C[NH+]=CNCCC([O-])=O
Rotational constants A, B, C (GHz): 2.89598, 0.8788, 0.7007
Dipole moment mu (Debye): 8.4809
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1593.405
Zero-point vibrational energy (Hartree): 0.157962
Internal energy at 0 K (Hartree): -456.355752
Internal energy at 298.15 K (Hartree): -456.345836
Enthalpy at 298.15 K (Hartree): -456.344892
Free energy at 298.15 K (Hartree): -456.391546
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -1771.007355538
Atomization energy at 298.15 K (kcal/mol): -1781.6706159751
Atomization enthalpy at 298.15 K (kcal/mol): -1792.339523993
Atomization free energy at 298.15 K (kcal/mol): -1643.341276997