Molecule SMILES: CC(C)C(O)C#CC=O
Rotational constants A, B, C (GHz): 3.26852, 0.7174, 0.62086
Dipole moment mu (Debye): 3.0065
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1788.1317
Zero-point vibrational energy (Hartree): 0.155238
Internal energy at 0 K (Hartree): -423.005535
Internal energy at 298.15 K (Hartree): -422.994612
Enthalpy at 298.15 K (Hartree): -422.993668
Free energy at 298.15 K (Hartree): -423.042855
Heat capacity at 298.15 K (cal/mol K): 37.566
Atomization energy at 0 K (kcal/mol): -1848.7939986871
Atomization energy at 298.15 K (kcal/mol): -1858.8266125791
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4955205971
Atomization free energy at 298.15 K (kcal/mol): -1722.701712718