Molecule SMILES: COC1CC(C)(C1)C#C
Rotational constants A, B, C (GHz): 3.13235, 0.96577, 0.86512
Dipole moment mu (Debye): 0.8207
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1441.1439
Zero-point vibrational energy (Hartree): 0.179598
Internal energy at 0 K (Hartree): -387.040999
Internal energy at 298.15 K (Hartree): -387.030954
Enthalpy at 298.15 K (Hartree): -387.03001
Free energy at 298.15 K (Hartree): -387.075942
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -2007.381210712
Atomization energy at 298.15 K (kcal/mol): -2019.742510503
Atomization enthalpy at 298.15 K (kcal/mol): -2031.597410531
Atomization free energy at 298.15 K (kcal/mol): -1866.68239775