Molecule SMILES: N=COC(CC#C)C=O
Rotational constants A, B, C (GHz): 1.82104, 1.30622, 0.79132
Dipole moment mu (Debye): 2.8168
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1377.1231
Zero-point vibrational energy (Hartree): 0.120073
Internal energy at 0 K (Hartree): -437.849199
Internal energy at 298.15 K (Hartree): -437.839365
Enthalpy at 298.15 K (Hartree): -437.838421
Free energy at 298.15 K (Hartree): -437.885192
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1602.430200233
Atomization energy at 298.15 K (kcal/mol): -1610.479885685
Atomization enthalpy at 298.15 K (kcal/mol): -1619.369805688
Atomization free energy at 298.15 K (kcal/mol): -1495.2535455601