Molecule SMILES: COC1CC1(C)CC#C
Rotational constants A, B, C (GHz): 3.90817, 0.85137, 0.82841
Dipole moment mu (Debye): 1.1369
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1485.7955
Zero-point vibrational energy (Hartree): 0.178893
Internal energy at 0 K (Hartree): -387.034071
Internal energy at 298.15 K (Hartree): -387.02362
Enthalpy at 298.15 K (Hartree): -387.022676
Free energy at 298.15 K (Hartree): -387.069529
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -2003.03382836
Atomization energy at 298.15 K (kcal/mol): -2015.140359497
Atomization enthalpy at 298.15 K (kcal/mol): -2026.995259525
Atomization free energy at 298.15 K (kcal/mol): -1862.6581825331