Molecule SMILES: CC(C)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.06069, 2.01156, 1.08212
Dipole moment mu (Debye): 2.4388
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1098.6881
Zero-point vibrational energy (Hartree): 0.149803
Internal energy at 0 K (Hartree): -347.785584
Internal energy at 298.15 K (Hartree): -347.775962
Enthalpy at 298.15 K (Hartree): -347.775018
Free energy at 298.15 K (Hartree): -347.820213
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1751.296670339
Atomization energy at 298.15 K (kcal/mol): -1761.2571206961
Atomization enthalpy at 298.15 K (kcal/mol): -1771.333660218
Atomization free energy at 298.15 K (kcal/mol): -1632.8988997281