Molecule SMILES: NC1=[NH+]CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.65411, 1.50508, 1.00178
Dipole moment mu (Debye): 6.8333
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1136.2513
Zero-point vibrational energy (Hartree): 0.138195
Internal energy at 0 K (Hartree): -455.213238
Internal energy at 298.15 K (Hartree): -455.205286
Enthalpy at 298.15 K (Hartree): -455.204342
Free energy at 298.15 K (Hartree): -455.246185
Heat capacity at 298.15 K (cal/mol K): 29.912
Atomization energy at 0 K (kcal/mol): -1681.921157826
Atomization energy at 298.15 K (kcal/mol): -1692.0397404511
Atomization enthalpy at 298.15 K (kcal/mol): -1701.522656459
Atomization free energy at 298.15 K (kcal/mol): -1565.8395229341