Molecule SMILES: COCC(=O)NCC#C
Rotational constants A, B, C (GHz): 5.229, 0.62122, 0.58025
Dipole moment mu (Debye): 3.9968
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1896.4534
Zero-point vibrational energy (Hartree): 0.144138
Internal energy at 0 K (Hartree): -439.057732
Internal energy at 298.15 K (Hartree): -439.047081
Enthalpy at 298.15 K (Hartree): -439.046136
Free energy at 298.15 K (Hartree): -439.095802
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -1732.943914616
Atomization energy at 298.15 K (kcal/mol): -1742.258030703
Atomization enthalpy at 298.15 K (kcal/mol): -1752.333315207
Atomization free energy at 298.15 K (kcal/mol): -1613.699634364