Molecule SMILES: CCC(C)(C)C#CC=O
Rotational constants A, B, C (GHz): 3.49888, 0.68278, 0.6572
Dipole moment mu (Debye): 3.992
Isotropic polarizability alpha (Bohr^3): 91.52
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1804.5514
Zero-point vibrational energy (Hartree): 0.178561
Internal energy at 0 K (Hartree): -387.081366
Internal energy at 298.15 K (Hartree): -387.070062
Enthalpy at 298.15 K (Hartree): -387.069118
Free energy at 298.15 K (Hartree): -387.120532
Heat capacity at 298.15 K (cal/mol K): 39.216
Atomization energy at 0 K (kcal/mol): -2032.7118665151
Atomization energy at 298.15 K (kcal/mol): -2044.2831324751
Atomization enthalpy at 298.15 K (kcal/mol): -2056.138032503
Atomization free energy at 298.15 K (kcal/mol): -1894.6630240601