Molecule SMILES: COC1(CC1)CC#C
Rotational constants A, B, C (GHz): 2.86729, 1.6472, 1.26375
Dipole moment mu (Debye): 1.4028
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1026.2781
Zero-point vibrational energy (Hartree): 0.150864
Internal energy at 0 K (Hartree): -347.742865
Internal energy at 298.15 K (Hartree): -347.733918
Enthalpy at 298.15 K (Hartree): -347.732974
Free energy at 298.15 K (Hartree): -347.776551
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1724.490113368
Atomization energy at 298.15 K (kcal/mol): -1734.8741323
Atomization enthalpy at 298.15 K (kcal/mol): -1744.950671822
Atomization free energy at 298.15 K (kcal/mol): -1605.50060177