Molecule SMILES: OC1CC2OC12CC#C
Rotational constants A, B, C (GHz): 2.96614, 1.28894, 1.05839
Dipole moment mu (Debye): 2.1828
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1154.656
Zero-point vibrational energy (Hartree): 0.133664
Internal energy at 0 K (Hartree): -421.749653
Internal energy at 298.15 K (Hartree): -421.740984
Enthalpy at 298.15 K (Hartree): -421.74004
Free energy at 298.15 K (Hartree): -421.783367
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1688.5683606631
Atomization energy at 298.15 K (kcal/mol): -1698.238274353
Atomization enthalpy at 298.15 K (kcal/mol): -1707.721190361
Atomization free energy at 298.15 K (kcal/mol): -1573.5842390121