Molecule SMILES: OC1CCC(CC#C)C1
Rotational constants A, B, C (GHz): 3.22424, 0.98252, 0.93018
Dipole moment mu (Debye): 1.8918
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1360.2622
Zero-point vibrational energy (Hartree): 0.182394
Internal energy at 0 K (Hartree): -387.072851
Internal energy at 298.15 K (Hartree): -387.063508
Enthalpy at 298.15 K (Hartree): -387.062564
Free energy at 298.15 K (Hartree): -387.107418
Heat capacity at 298.15 K (cal/mol K): 35.589
Atomization energy at 0 K (kcal/mol): -2027.3686273801
Atomization energy at 298.15 K (kcal/mol): -2040.1704384891
Atomization enthalpy at 298.15 K (kcal/mol): -2052.025338517
Atomization free energy at 298.15 K (kcal/mol): -1886.433871034