Molecule SMILES: CC1(CC(=O)C=C1)C#C
Rotational constants A, B, C (GHz): 3.05233, 1.15203, 1.11179
Dipole moment mu (Debye): 3.1987
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1171.3425
Zero-point vibrational energy (Hartree): 0.134323
Internal energy at 0 K (Hartree): -384.693547
Internal energy at 298.15 K (Hartree): -384.684911
Enthalpy at 298.15 K (Hartree): -384.683967
Free energy at 298.15 K (Hartree): -384.726992
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1790.0371934721
Atomization energy at 298.15 K (kcal/mol): -1799.7284424681
Atomization enthalpy at 298.15 K (kcal/mol): -1809.211358476
Atomization free energy at 298.15 K (kcal/mol): -1675.140295572