Molecule SMILES: COC1CC(C)C1C#C
Rotational constants A, B, C (GHz): 2.3574, 1.34831, 0.9768
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1290.8814
Zero-point vibrational energy (Hartree): 0.180042
Internal energy at 0 K (Hartree): -387.040578
Internal energy at 298.15 K (Hartree): -387.030555
Enthalpy at 298.15 K (Hartree): -387.029611
Free energy at 298.15 K (Hartree): -387.07546
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -2007.117029423
Atomization energy at 298.15 K (kcal/mol): -2019.492134412
Atomization enthalpy at 298.15 K (kcal/mol): -2031.34703444
Atomization free energy at 298.15 K (kcal/mol): -1866.3799384121