Molecule SMILES: CC12CC3(C#C)C1OC23
Rotational constants A, B, C (GHz): 3.96757, 1.30926, 1.11462
Dipole moment mu (Debye): 1.9063
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1104.3587
Zero-point vibrational energy (Hartree): 0.133697
Internal energy at 0 K (Hartree): -384.568951
Internal energy at 298.15 K (Hartree): -384.560981
Enthalpy at 298.15 K (Hartree): -384.560036
Free energy at 298.15 K (Hartree): -384.601029
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1711.8520821081
Atomization energy at 298.15 K (kcal/mol): -1721.9612520981
Atomization enthalpy at 298.15 K (kcal/mol): -1731.443540597
Atomization free energy at 298.15 K (kcal/mol): -1596.0973794051