Molecule SMILES: C1COC(=N1)C#CC=O
Rotational constants A, B, C (GHz): 7.1095, 0.66016, 0.60867
Dipole moment mu (Debye): 4.5033
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1720.7015
Zero-point vibrational energy (Hartree): 0.100359
Internal energy at 0 K (Hartree): -436.669148
Internal energy at 298.15 K (Hartree): -436.660571
Enthalpy at 298.15 K (Hartree): -436.659627
Free energy at 298.15 K (Hartree): -436.705038
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1489.7891971881
Atomization energy at 298.15 K (kcal/mol): -1496.850555965
Atomization enthalpy at 298.15 K (kcal/mol): -1504.554483958
Atomization free energy at 298.15 K (kcal/mol): -1395.91887086