Molecule SMILES: CC(C)(C)C#CC=O
Rotational constants A, B, C (GHz): 4.17855, 0.89851, 0.88482
Dipole moment mu (Debye): 3.8623
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1386.5009
Zero-point vibrational energy (Hartree): 0.150127
Internal energy at 0 K (Hartree): -347.79565
Internal energy at 298.15 K (Hartree): -347.785758
Enthalpy at 298.15 K (Hartree): -347.784813
Free energy at 298.15 K (Hartree): -347.831729
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1757.6131759331
Atomization energy at 298.15 K (kcal/mol): -1767.4041988601
Atomization enthalpy at 298.15 K (kcal/mol): -1777.480110873
Atomization free energy at 298.15 K (kcal/mol): -1640.1252933721