Molecule SMILES: COC1C(O)CC1C#C
Rotational constants A, B, C (GHz): 2.32159, 1.35984, 0.97028
Dipole moment mu (Debye): 1.0881
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1247.5729
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -422.964038
Internal energy at 298.15 K (Hartree): -422.954478
Enthalpy at 298.15 K (Hartree): -422.953534
Free energy at 298.15 K (Hartree): -422.998631
Heat capacity at 298.15 K (cal/mol K): 35.356
Atomization energy at 0 K (kcal/mol): -1822.7542577141
Atomization energy at 298.15 K (kcal/mol): -1833.6421663731
Atomization enthalpy at 298.15 K (kcal/mol): -1844.311074391
Atomization free energy at 298.15 K (kcal/mol): -1694.950754702