Molecule SMILES: C[NH+](C)C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 1.93097, 1.54147, 1.04306
Dipole moment mu (Debye): 4.8634
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1197.5832
Zero-point vibrational energy (Hartree): 0.14514
Internal energy at 0 K (Hartree): -439.067549
Internal energy at 298.15 K (Hartree): -439.057777
Enthalpy at 298.15 K (Hartree): -439.056833
Free energy at 298.15 K (Hartree): -439.102126
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -1739.1041704691
Atomization energy at 298.15 K (kcal/mol): -1748.9698669671
Atomization enthalpy at 298.15 K (kcal/mol): -1759.04577898
Atomization free energy at 298.15 K (kcal/mol): -1617.6680012801