Molecule SMILES: CC(C#C)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.86532, 1.36288, 1.1086
Dipole moment mu (Debye): 1.8707
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1153.3468
Zero-point vibrational energy (Hartree): 0.157198
Internal energy at 0 K (Hartree): -385.790159
Internal energy at 298.15 K (Hartree): -385.781421
Enthalpy at 298.15 K (Hartree): -385.780477
Free energy at 298.15 K (Hartree): -385.82366
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1850.3194730661
Atomization energy at 298.15 K (kcal/mol): -1861.7238216321
Atomization enthalpy at 298.15 K (kcal/mol): -1872.39272965
Atomization free energy at 298.15 K (kcal/mol): -1722.0867538981