Molecule SMILES: [O-]C(=O)C[NH2+]CCC#N
Rotational constants A, B, C (GHz): 4.15892, 0.61571, 0.60142
Dipole moment mu (Debye): 5.2388
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1800.13
Zero-point vibrational energy (Hartree): 0.136042
Internal energy at 0 K (Hartree): -455.183993
Internal energy at 298.15 K (Hartree): -455.174595
Enthalpy at 298.15 K (Hartree): -455.173651
Free energy at 298.15 K (Hartree): -455.21996
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1663.569657121
Atomization energy at 298.15 K (kcal/mol): -1672.7808617321
Atomization enthalpy at 298.15 K (kcal/mol): -1682.26377774
Atomization free energy at 298.15 K (kcal/mol): -1549.3830994091