Molecule SMILES: CCC1CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.14577, 0.91928, 0.8388
Dipole moment mu (Debye): 1.1424
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1483.7963
Zero-point vibrational energy (Hartree): 0.179809
Internal energy at 0 K (Hartree): -387.050601
Internal energy at 298.15 K (Hartree): -387.04054
Enthalpy at 298.15 K (Hartree): -387.039596
Free energy at 298.15 K (Hartree): -387.085549
Heat capacity at 298.15 K (cal/mol K): 37.897
Atomization energy at 0 K (kcal/mol): -2013.40655213
Atomization energy at 298.15 K (kcal/mol): -2025.7578117771
Atomization enthalpy at 298.15 K (kcal/mol): -2037.612711805
Atomization free energy at 298.15 K (kcal/mol): -1872.7108767131