Molecule SMILES: CC12OC3CC1C23C#C
Rotational constants A, B, C (GHz): 2.52973, 1.63943, 1.27379
Dipole moment mu (Debye): 1.2162
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1042.4144
Zero-point vibrational energy (Hartree): 0.134494
Internal energy at 0 K (Hartree): -384.599803
Internal energy at 298.15 K (Hartree): -384.591837
Enthalpy at 298.15 K (Hartree): -384.590893
Free energy at 298.15 K (Hartree): -384.632006
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1731.2119897761
Atomization energy at 298.15 K (kcal/mol): -1741.323669802
Atomization enthalpy at 298.15 K (kcal/mol): -1750.80658581
Atomization free energy at 298.15 K (kcal/mol): -1615.535725698