Molecule SMILES: COC(CC#C)C(N)=O
Rotational constants A, B, C (GHz): 2.45484, 1.18638, 0.89037
Dipole moment mu (Debye): 3.1975
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1318.4416
Zero-point vibrational energy (Hartree): 0.144703
Internal energy at 0 K (Hartree): -439.072045
Internal energy at 298.15 K (Hartree): -439.061839
Enthalpy at 298.15 K (Hartree): -439.060895
Free energy at 298.15 K (Hartree): -439.107665
Heat capacity at 298.15 K (cal/mol K): 36.604
Atomization energy at 0 K (kcal/mol): -1741.9254509331
Atomization energy at 298.15 K (kcal/mol): -1751.5188085251
Atomization enthalpy at 298.15 K (kcal/mol): -1761.594720538
Atomization free energy at 298.15 K (kcal/mol): -1621.1437736311