Molecule SMILES: COC1(CC1)C(C)C#C
Rotational constants A, B, C (GHz): 2.00184, 1.36968, 1.23783
Dipole moment mu (Debye): 0.6429
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1203.6869
Zero-point vibrational energy (Hartree): 0.178947
Internal energy at 0 K (Hartree): -387.032112
Internal energy at 298.15 K (Hartree): -387.02171
Enthalpy at 298.15 K (Hartree): -387.020766
Free energy at 298.15 K (Hartree): -387.067354
Heat capacity at 298.15 K (cal/mol K): 38.453
Atomization energy at 0 K (kcal/mol): -2001.804538229
Atomization energy at 298.15 K (kcal/mol): -2013.9418173071
Atomization enthalpy at 298.15 K (kcal/mol): -2025.796717335
Atomization free energy at 298.15 K (kcal/mol): -1861.2933504581