Molecule SMILES: CC1OC2C1C2(C)C#C
Rotational constants A, B, C (GHz): 3.65675, 1.10721, 1.00407
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1254.4898
Zero-point vibrational energy (Hartree): 0.156595
Internal energy at 0 K (Hartree): -385.820086
Internal energy at 298.15 K (Hartree): -385.810971
Enthalpy at 298.15 K (Hartree): -385.810026
Free energy at 298.15 K (Hartree): -385.853367
Heat capacity at 298.15 K (cal/mol K): 34.952
Atomization energy at 0 K (kcal/mol): -1869.0989349091
Atomization energy at 298.15 K (kcal/mol): -1880.266712582
Atomization enthalpy at 298.15 K (kcal/mol): -1890.934993091
Atomization free energy at 298.15 K (kcal/mol): -1740.728163761