Molecule SMILES: CC(C=O)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.35856, 1.18846, 1.03102
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1281.5823
Zero-point vibrational energy (Hartree): 0.177506
Internal energy at 0 K (Hartree): -387.072052
Internal energy at 298.15 K (Hartree): -387.060975
Enthalpy at 298.15 K (Hartree): -387.06003
Free energy at 298.15 K (Hartree): -387.108838
Heat capacity at 298.15 K (cal/mol K): 40.157
Atomization energy at 0 K (kcal/mol): -2026.867247689
Atomization energy at 298.15 K (kcal/mol): -2038.580958192
Atomization enthalpy at 298.15 K (kcal/mol): -2050.435230711
Atomization free energy at 298.15 K (kcal/mol): -1887.324933814