Molecule SMILES: CCC1(C)CC(O1)C#C
Rotational constants A, B, C (GHz): 3.66301, 0.94838, 0.92034
Dipole moment mu (Debye): 1.6697
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1395.8604
Zero-point vibrational energy (Hartree): 0.179704
Internal energy at 0 K (Hartree): -387.050718
Internal energy at 298.15 K (Hartree): -387.040737
Enthalpy at 298.15 K (Hartree): -387.039793
Free energy at 298.15 K (Hartree): -387.085858
Heat capacity at 298.15 K (cal/mol K): 37.354
Atomization energy at 0 K (kcal/mol): -2013.4799706831
Atomization energy at 298.15 K (kcal/mol): -2025.8814310501
Atomization enthalpy at 298.15 K (kcal/mol): -2037.736331078
Atomization free energy at 298.15 K (kcal/mol): -1872.904776994