Molecule SMILES: COC1(CC1)C#C
Rotational constants A, B, C (GHz): 3.16587, 2.82126, 1.78527
Dipole moment mu (Debye): 1.0263
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 745.3473
Zero-point vibrational energy (Hartree): 0.12259
Internal energy at 0 K (Hartree): -308.455477
Internal energy at 298.15 K (Hartree): -308.447878
Enthalpy at 298.15 K (Hartree): -308.446934
Free energy at 298.15 K (Hartree): -308.486801
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1448.342227738
Atomization energy at 298.15 K (kcal/mol): -1456.905843061
Atomization enthalpy at 298.15 K (kcal/mol): -1465.204022077
Atomization free energy at 298.15 K (kcal/mol): -1350.368620059