Molecule SMILES: CCC(C(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.70543, 0.64873, 0.56273
Dipole moment mu (Debye): 0.3966
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1964.282
Zero-point vibrational energy (Hartree): 0.156035
Internal energy at 0 K (Hartree): -456.409015
Internal energy at 298.15 K (Hartree): -456.397254
Enthalpy at 298.15 K (Hartree): -456.39631
Free energy at 298.15 K (Hartree): -456.449564
Heat capacity at 298.15 K (cal/mol K): 39.069
Atomization energy at 0 K (kcal/mol): -1804.4303674051
Atomization energy at 298.15 K (kcal/mol): -1813.935873737
Atomization enthalpy at 298.15 K (kcal/mol): -1824.6047817551
Atomization free energy at 298.15 K (kcal/mol): -1679.7480941591