Molecule SMILES: CC12OC3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.84001, 1.66011, 1.22043
Dipole moment mu (Debye): 1.2144
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1029.8246
Zero-point vibrational energy (Hartree): 0.134216
Internal energy at 0 K (Hartree): -384.598977
Internal energy at 298.15 K (Hartree): -384.59102
Enthalpy at 298.15 K (Hartree): -384.590076
Free energy at 298.15 K (Hartree): -384.631041
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1730.693667342
Atomization energy at 298.15 K (kcal/mol): -1740.810994949
Atomization enthalpy at 298.15 K (kcal/mol): -1750.293910957
Atomization free energy at 298.15 K (kcal/mol): -1614.930179513