Molecule SMILES: COC1(COC1)CC#C
Rotational constants A, B, C (GHz): 2.25475, 1.36866, 1.03035
Dipole moment mu (Debye): 2.0279
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1217.6936
Zero-point vibrational energy (Hartree): 0.156294
Internal energy at 0 K (Hartree): -422.953792
Internal energy at 298.15 K (Hartree): -422.944121
Enthalpy at 298.15 K (Hartree): -422.943176
Free energy at 298.15 K (Hartree): -422.988768
Heat capacity at 298.15 K (cal/mol K): 34.911
Atomization energy at 0 K (kcal/mol): -1816.3248005001
Atomization energy at 298.15 K (kcal/mol): -1827.1430556601
Atomization enthalpy at 298.15 K (kcal/mol): -1837.811336169
Atomization free energy at 298.15 K (kcal/mol): -1688.761633435