Molecule SMILES: CC1(C)OCC1(O)C#C
Rotational constants A, B, C (GHz): 2.26322, 1.46523, 1.33252
Dipole moment mu (Debye): 2.1904
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1096.3144
Zero-point vibrational energy (Hartree): 0.154602
Internal energy at 0 K (Hartree): -422.977219
Internal energy at 298.15 K (Hartree): -422.967024
Enthalpy at 298.15 K (Hartree): -422.96608
Free energy at 298.15 K (Hartree): -423.012127
Heat capacity at 298.15 K (cal/mol K): 37.642
Atomization energy at 0 K (kcal/mol): -1831.0254538431
Atomization energy at 298.15 K (kcal/mol): -1841.514894287
Atomization enthalpy at 298.15 K (kcal/mol): -1852.183802305
Atomization free energy at 298.15 K (kcal/mol): -1703.4196161661