Molecule SMILES: CC1C(C#C)C1(C)CO
Rotational constants A, B, C (GHz): 2.20919, 1.22801, 1.00634
Dipole moment mu (Debye): 2.1122
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1305.2891
Zero-point vibrational energy (Hartree): 0.179001
Internal energy at 0 K (Hartree): -387.0466
Internal energy at 298.15 K (Hartree): -387.035854
Enthalpy at 298.15 K (Hartree): -387.03491
Free energy at 298.15 K (Hartree): -387.081892
Heat capacity at 298.15 K (cal/mol K): 39.447
Atomization energy at 0 K (kcal/mol): -2010.8958886211
Atomization energy at 298.15 K (kcal/mol): -2022.8173046031
Atomization enthalpy at 298.15 K (kcal/mol): -2034.672204631
Atomization free energy at 298.15 K (kcal/mol): -1870.4160763001