Molecule SMILES: COC1C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.59645, 0.87969, 0.81076
Dipole moment mu (Debye): 2.6633
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1469.3565
Zero-point vibrational energy (Hartree): 0.156189
Internal energy at 0 K (Hartree): -422.951843
Internal energy at 298.15 K (Hartree): -422.941807
Enthalpy at 298.15 K (Hartree): -422.940863
Free energy at 298.15 K (Hartree): -422.98772
Heat capacity at 298.15 K (cal/mol K): 36.171
Atomization energy at 0 K (kcal/mol): -1815.1017854591
Atomization energy at 298.15 K (kcal/mol): -1825.690999834
Atomization enthalpy at 298.15 K (kcal/mol): -1836.359907852
Atomization free energy at 298.15 K (kcal/mol): -1688.104004003