Molecule SMILES: OCCC1OC1CC#C
Rotational constants A, B, C (GHz): 4.59098, 0.63451, 0.60552
Dipole moment mu (Debye): 1.4129
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1836.5073
Zero-point vibrational energy (Hartree): 0.156121
Internal energy at 0 K (Hartree): -422.962348
Internal energy at 298.15 K (Hartree): -422.952139
Enthalpy at 298.15 K (Hartree): -422.951195
Free energy at 298.15 K (Hartree): -422.998885
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1821.6937675041
Atomization energy at 298.15 K (kcal/mol): -1832.174422822
Atomization enthalpy at 298.15 K (kcal/mol): -1842.84333084
Atomization free energy at 298.15 K (kcal/mol): -1695.110141988