Molecule SMILES: CC#CCOC(=N)C=O
Rotational constants A, B, C (GHz): 5.83095, 0.57557, 0.52729
Dipole moment mu (Debye): 2.9847
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 2009.331
Zero-point vibrational energy (Hartree): 0.120983
Internal energy at 0 K (Hartree): -437.867438
Internal energy at 298.15 K (Hartree): -437.857277
Enthalpy at 298.15 K (Hartree): -437.856332
Free energy at 298.15 K (Hartree): -437.905352
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1613.8753368841
Atomization energy at 298.15 K (kcal/mol): -1621.719826893
Atomization enthalpy at 298.15 K (kcal/mol): -1630.6091193871
Atomization free energy at 298.15 K (kcal/mol): -1507.904127