Molecule SMILES: C#CC1C2CC1OC2
Rotational constants A, B, C (GHz): 5.22701, 1.54763, 1.53086
Dipole moment mu (Debye): 1.2754
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 869.8481
Zero-point vibrational energy (Hartree): 0.131448
Internal energy at 0 K (Hartree): -346.543447
Internal energy at 298.15 K (Hartree): -346.536882
Enthalpy at 298.15 K (Hartree): -346.535938
Free energy at 298.15 K (Hartree): -346.573899
Heat capacity at 298.15 K (cal/mol K): 26.38
Atomization energy at 0 K (kcal/mol): -1599.6961435201
Atomization energy at 298.15 K (kcal/mol): -1609.7977834021
Atomization enthalpy at 298.15 K (kcal/mol): -1618.688330914
Atomization free energy at 298.15 K (kcal/mol): -1492.048229588