Molecule SMILES: C[NH2+]CC#CC([O-])=O
Rotational constants A, B, C (GHz): 7.55655, 0.68482, 0.63638
Dipole moment mu (Debye): 5.201
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1688.2701
Zero-point vibrational energy (Hartree): 0.117438
Internal energy at 0 K (Hartree): -399.784063
Internal energy at 298.15 K (Hartree): -399.774995
Enthalpy at 298.15 K (Hartree): -399.774051
Free energy at 298.15 K (Hartree): -399.819651
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1465.4048249571
Atomization energy at 298.15 K (kcal/mol): -1473.0460020501
Atomization enthalpy at 298.15 K (kcal/mol): -1481.343553557
Atomization free energy at 298.15 K (kcal/mol): -1367.1011475441