Molecule SMILES: COC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.39303, 1.07106, 1.02965
Dipole moment mu (Debye): 0.9078
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1189.7421
Zero-point vibrational energy (Hartree): 0.152063
Internal energy at 0 K (Hartree): -347.749126
Internal energy at 298.15 K (Hartree): -347.740527
Enthalpy at 298.15 K (Hartree): -347.739583
Free energy at 298.15 K (Hartree): -347.782566
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1728.418947217
Atomization energy at 298.15 K (kcal/mol): -1739.021339281
Atomization enthalpy at 298.15 K (kcal/mol): -1749.097878803
Atomization free energy at 298.15 K (kcal/mol): -1609.275068405