Molecule SMILES: CC1(C)OC1C#CCO
Rotational constants A, B, C (GHz): 3.85861, 0.69813, 0.64199
Dipole moment mu (Debye): 2.5317
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1779.3361
Zero-point vibrational energy (Hartree): 0.155524
Internal energy at 0 K (Hartree): -422.979098
Internal energy at 298.15 K (Hartree): -422.968545
Enthalpy at 298.15 K (Hartree): -422.967601
Free energy at 298.15 K (Hartree): -423.016066
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1832.2045432541
Atomization energy at 298.15 K (kcal/mol): -1842.469335476
Atomization enthalpy at 298.15 K (kcal/mol): -1853.138243494
Atomization free energy at 298.15 K (kcal/mol): -1705.8913741171