Molecule SMILES: CC(C)(C)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.67979, 1.63042, 1.03617
Dipole moment mu (Debye): 2.3202
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1259.4806
Zero-point vibrational energy (Hartree): 0.177533
Internal energy at 0 K (Hartree): -387.07368
Internal energy at 298.15 K (Hartree): -387.062816
Enthalpy at 298.15 K (Hartree): -387.061872
Free energy at 298.15 K (Hartree): -387.109419
Heat capacity at 298.15 K (cal/mol K): 39.996
Atomization energy at 0 K (kcal/mol): -2027.8888323411
Atomization energy at 298.15 K (kcal/mol): -2039.7362022611
Atomization enthalpy at 298.15 K (kcal/mol): -2051.591102289
Atomization free energy at 298.15 K (kcal/mol): -1887.6895165431