Molecule SMILES: O=C[C-]1[NH2+]CCC1=O
Rotational constants A, B, C (GHz): 3.35219, 1.78957, 1.20495
Dipole moment mu (Debye): 10.5654
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 952.1562
Zero-point vibrational energy (Hartree): 0.12026
Internal energy at 0 K (Hartree): -399.786072
Internal energy at 298.15 K (Hartree): -399.778746
Enthalpy at 298.15 K (Hartree): -399.777801
Free energy at 298.15 K (Hartree): -399.818042
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1466.665490538
Atomization energy at 298.15 K (kcal/mol): -1475.3997883091
Atomization enthalpy at 298.15 K (kcal/mol): -1483.696712307
Atomization free energy at 298.15 K (kcal/mol): -1366.091485563