Molecule SMILES: CC(O)C#CC(C)(C)C
Rotational constants A, B, C (GHz): 2.93992, 0.71167, 0.67144
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1851.4122
Zero-point vibrational energy (Hartree): 0.201618
Internal energy at 0 K (Hartree): -388.275708
Internal energy at 298.15 K (Hartree): -388.26391
Enthalpy at 298.15 K (Hartree): -388.262966
Free energy at 298.15 K (Hartree): -388.314945
Heat capacity at 298.15 K (cal/mol K): 42.513
Atomization energy at 0 K (kcal/mol): -2154.3206006791
Atomization energy at 298.15 K (kcal/mol): -2167.358982681
Atomization enthalpy at 298.15 K (kcal/mol): -2180.399874719
Atomization free energy at 298.15 K (kcal/mol): -2002.945349591