Molecule SMILES: C#CC1CC=C2COC12
Rotational constants A, B, C (GHz): 2.49468, 1.71793, 1.2765
Dipole moment mu (Debye): 1.7954
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1021.6605
Zero-point vibrational energy (Hartree): 0.135844
Internal energy at 0 K (Hartree): -384.614686
Internal energy at 298.15 K (Hartree): -384.606934
Enthalpy at 298.15 K (Hartree): -384.60599
Free energy at 298.15 K (Hartree): -384.646995
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1740.5512062231
Atomization energy at 298.15 K (kcal/mol): -1750.7971731751
Atomization enthalpy at 298.15 K (kcal/mol): -1760.280089183
Atomization free energy at 298.15 K (kcal/mol): -1624.9414580991