Molecule SMILES: COC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 3.99101, 0.90205, 0.82076
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1466.1662
Zero-point vibrational energy (Hartree): 0.181865
Internal energy at 0 K (Hartree): -387.063764
Internal energy at 298.15 K (Hartree): -387.054204
Enthalpy at 298.15 K (Hartree): -387.05326
Free energy at 298.15 K (Hartree): -387.098772
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -2021.666453097
Atomization energy at 298.15 K (kcal/mol): -2034.3320947531
Atomization enthalpy at 298.15 K (kcal/mol): -2046.186994781
Atomization free energy at 298.15 K (kcal/mol): -1881.00842822