Molecule SMILES: COC1C(C)C1CC#C
Rotational constants A, B, C (GHz): 2.16155, 1.2303, 0.91103
Dipole moment mu (Debye): 0.6253
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1364.5493
Zero-point vibrational energy (Hartree): 0.179506
Internal energy at 0 K (Hartree): -387.031303
Internal energy at 298.15 K (Hartree): -387.020825
Enthalpy at 298.15 K (Hartree): -387.019881
Free energy at 298.15 K (Hartree): -387.066935
Heat capacity at 298.15 K (cal/mol K): 37.857
Atomization energy at 0 K (kcal/mol): -2001.296883448
Atomization energy at 298.15 K (kcal/mol): -2013.386471842
Atomization enthalpy at 298.15 K (kcal/mol): -2025.24137187
Atomization free energy at 298.15 K (kcal/mol): -1861.030424187