Molecule SMILES: CC#CC(O)COC=N
Rotational constants A, B, C (GHz): 5.76226, 0.60952, 0.57402
Dipole moment mu (Debye): 5.3816
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1915.5288
Zero-point vibrational energy (Hartree): 0.144465
Internal energy at 0 K (Hartree): -439.048647
Internal energy at 298.15 K (Hartree): -439.037841
Enthalpy at 298.15 K (Hartree): -439.036896
Free energy at 298.15 K (Hartree): -439.087226
Heat capacity at 298.15 K (cal/mol K): 36.183
Atomization energy at 0 K (kcal/mol): -1727.2429953511
Atomization energy at 298.15 K (kcal/mol): -1736.459847543
Atomization enthalpy at 298.15 K (kcal/mol): -1746.5351320471
Atomization free energy at 298.15 K (kcal/mol): -1608.31811718