Molecule SMILES: CCC([NH2+]C)C([O-])=O
Rotational constants A, B, C (GHz): 2.24845, 1.69885, 1.12892
Dipole moment mu (Debye): 5.1496
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1118.2352
Zero-point vibrational energy (Hartree): 0.164907
Internal energy at 0 K (Hartree): -402.234228
Internal energy at 298.15 K (Hartree): -402.22494
Enthalpy at 298.15 K (Hartree): -402.223995
Free energy at 298.15 K (Hartree): -402.268678
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1747.202174114
Atomization energy at 298.15 K (kcal/mol): -1758.2595102031
Atomization enthalpy at 298.15 K (kcal/mol): -1768.928418221
Atomization free energy at 298.15 K (kcal/mol): -1621.442467915