Molecule SMILES: CC(OC=N)C#CC=O
Rotational constants A, B, C (GHz): 2.67077, 0.74487, 0.60062
Dipole moment mu (Debye): 2.0361
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1766.3488
Zero-point vibrational energy (Hartree): 0.120758
Internal energy at 0 K (Hartree): -437.854421
Internal energy at 298.15 K (Hartree): -437.844227
Enthalpy at 298.15 K (Hartree): -437.843283
Free energy at 298.15 K (Hartree): -437.891741
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1605.707052231
Atomization energy at 298.15 K (kcal/mol): -1613.5308344431
Atomization enthalpy at 298.15 K (kcal/mol): -1622.420754446
Atomization free energy at 298.15 K (kcal/mol): -1499.3631020011