Molecule SMILES: C#CC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.26987, 1.41456, 1.25371
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1039.2209
Zero-point vibrational energy (Hartree): 0.136084
Internal energy at 0 K (Hartree): -384.634108
Internal energy at 298.15 K (Hartree): -384.626712
Enthalpy at 298.15 K (Hartree): -384.625768
Free energy at 298.15 K (Hartree): -384.66564
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1752.7386860211
Atomization energy at 298.15 K (kcal/mol): -1763.2080461771
Atomization enthalpy at 298.15 K (kcal/mol): -1772.690962185
Atomization free energy at 298.15 K (kcal/mol): -1636.6413634041