Molecule SMILES: CC(C#CC=O)C1CN1
Rotational constants A, B, C (GHz): 2.50997, 0.9354, 0.74781
Dipole moment mu (Debye): 3.8247
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1525.1852
Zero-point vibrational energy (Hartree): 0.14587
Internal energy at 0 K (Hartree): -401.898336
Internal energy at 298.15 K (Hartree): -401.888497
Enthalpy at 298.15 K (Hartree): -401.887553
Free energy at 298.15 K (Hartree): -401.934805
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1769.597342815
Atomization energy at 298.15 K (kcal/mol): -1779.421623719
Atomization enthalpy at 298.15 K (kcal/mol): -1789.497535732
Atomization free energy at 298.15 K (kcal/mol): -1649.604444326