Molecule SMILES: CC12OC1(C#C)C1CC21
Rotational constants A, B, C (GHz): 2.4678, 1.657, 1.30237
Dipole moment mu (Debye): 2.0169
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1034.9196
Zero-point vibrational energy (Hartree): 0.133777
Internal energy at 0 K (Hartree): -384.605893
Internal energy at 298.15 K (Hartree): -384.597717
Enthalpy at 298.15 K (Hartree): -384.596773
Free energy at 298.15 K (Hartree): -384.638254
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1735.033519586
Atomization energy at 298.15 K (kcal/mol): -1745.013422722
Atomization enthalpy at 298.15 K (kcal/mol): -1754.49633873
Atomization free energy at 298.15 K (kcal/mol): -1619.45640193