Molecule SMILES: C[NH2+]C(C)C#CC([O-])=O
Rotational constants A, B, C (GHz): 3.8785, 0.63256, 0.55832
Dipole moment mu (Debye): 5.4149
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1943.8349
Zero-point vibrational energy (Hartree): 0.145393
Internal energy at 0 K (Hartree): -439.074297
Internal energy at 298.15 K (Hartree): -439.063811
Enthalpy at 298.15 K (Hartree): -439.062867
Free energy at 298.15 K (Hartree): -439.111983
Heat capacity at 298.15 K (cal/mol K): 35.98
Atomization energy at 0 K (kcal/mol): -1743.3386012011
Atomization energy at 298.15 K (kcal/mol): -1752.7562562731
Atomization enthalpy at 298.15 K (kcal/mol): -1762.832168286
Atomization free energy at 298.15 K (kcal/mol): -1623.8533574931