Molecule SMILES: CC(CNC=O)CC#C
Rotational constants A, B, C (GHz): 4.87248, 0.66025, 0.63819
Dipole moment mu (Debye): 3.3461
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1752.5545
Zero-point vibrational energy (Hartree): 0.168493
Internal energy at 0 K (Hartree): -403.147199
Internal energy at 298.15 K (Hartree): -403.136582
Enthalpy at 298.15 K (Hartree): -403.135637
Free energy at 298.15 K (Hartree): -403.184342
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -1925.418495168
Atomization energy at 298.15 K (kcal/mol): -1936.531679558
Atomization enthalpy at 298.15 K (kcal/mol): -1947.792956072
Atomization free energy at 298.15 K (kcal/mol): -1792.477575973