Molecule SMILES: COC1CC(CC#C)C1
Rotational constants A, B, C (GHz): 5.58473, 0.68591, 0.64651
Dipole moment mu (Debye): 1.4688
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1756.4996
Zero-point vibrational energy (Hartree): 0.1804
Internal energy at 0 K (Hartree): -387.038354
Internal energy at 298.15 K (Hartree): -387.028453
Enthalpy at 298.15 K (Hartree): -387.027509
Free energy at 298.15 K (Hartree): -387.073837
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -2005.7214494071
Atomization energy at 298.15 K (kcal/mol): -2018.1731104941
Atomization enthalpy at 298.15 K (kcal/mol): -2030.028010522
Atomization free energy at 298.15 K (kcal/mol): -1865.3614913051