Molecule SMILES: CC(CO)OC(=N)C#C
Rotational constants A, B, C (GHz): 2.82579, 0.97507, 0.80763
Dipole moment mu (Debye): 1.9694
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1436.6411
Zero-point vibrational energy (Hartree): 0.144841
Internal energy at 0 K (Hartree): -439.052871
Internal energy at 298.15 K (Hartree): -439.04282
Enthalpy at 298.15 K (Hartree): -439.041876
Free energy at 298.15 K (Hartree): -439.088336
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -1729.8935933671
Atomization energy at 298.15 K (kcal/mol): -1739.584214854
Atomization enthalpy at 298.15 K (kcal/mol): -1749.660126867
Atomization free energy at 298.15 K (kcal/mol): -1609.0146521701