Molecule SMILES: CCC#CC1(C)OC1C
Rotational constants A, B, C (GHz): 2.86624, 0.80745, 0.6844
Dipole moment mu (Debye): 1.994
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1749.1685
Zero-point vibrational energy (Hartree): 0.178953
Internal energy at 0 K (Hartree): -387.061892
Internal energy at 298.15 K (Hartree): -387.051039
Enthalpy at 298.15 K (Hartree): -387.050095
Free energy at 298.15 K (Hartree): -387.09877
Heat capacity at 298.15 K (cal/mol K): 38.469
Atomization energy at 0 K (kcal/mol): -2020.4917562491
Atomization energy at 298.15 K (kcal/mol): -2032.3460287681
Atomization enthalpy at 298.15 K (kcal/mol): -2044.200928796
Atomization free energy at 298.15 K (kcal/mol): -1881.0071732021