Molecule SMILES: CC(=O)C(OC=N)C#C
Rotational constants A, B, C (GHz): 2.21631, 1.15159, 0.89731
Dipole moment mu (Debye): 2.5801
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1323.6446
Zero-point vibrational energy (Hartree): 0.119568
Internal energy at 0 K (Hartree): -437.854716
Internal energy at 298.15 K (Hartree): -437.8445
Enthalpy at 298.15 K (Hartree): -437.843556
Free energy at 298.15 K (Hartree): -437.891503
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -1605.8921673861
Atomization energy at 298.15 K (kcal/mol): -1613.7021444
Atomization enthalpy at 298.15 K (kcal/mol): -1622.592064403
Atomization free energy at 298.15 K (kcal/mol): -1499.213754859