Molecule SMILES: CC1(O)COC1C#C
Rotational constants A, B, C (GHz): 3.12566, 1.73142, 1.43641
Dipole moment mu (Debye): 2.5216
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 917.6823
Zero-point vibrational energy (Hartree): 0.127526
Internal energy at 0 K (Hartree): -383.682268
Internal energy at 298.15 K (Hartree): -383.673843
Enthalpy at 298.15 K (Hartree): -383.672899
Free energy at 298.15 K (Hartree): -383.714866
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1550.1317176461
Atomization energy at 298.15 K (kcal/mol): -1559.065563279
Atomization enthalpy at 298.15 K (kcal/mol): -1567.956110791
Atomization free energy at 298.15 K (kcal/mol): -1443.574414356