Molecule SMILES: NCC[NH2+]CCC([O-])=O
Rotational constants A, B, C (GHz): 4.2938, 0.60885, 0.55516
Dipole moment mu (Debye): 5.6606
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1973.1969
Zero-point vibrational energy (Hartree): 0.183339
Internal energy at 0 K (Hartree): -457.567094
Internal energy at 298.15 K (Hartree): -457.55687
Enthalpy at 298.15 K (Hartree): -457.555925
Free energy at 298.15 K (Hartree): -457.603612
Heat capacity at 298.15 K (cal/mol K): 36.109
Atomization energy at 0 K (kcal/mol): -1903.283742702
Atomization energy at 298.15 K (kcal/mol): -1915.5308358551
Atomization enthalpy at 298.15 K (kcal/mol): -1927.385108374
Atomization free energy at 298.15 K (kcal/mol): -1762.7010189051