Molecule SMILES: O=C1COC1C#C
Rotational constants A, B, C (GHz): 4.57099, 2.33273, 1.70178
Dipole moment mu (Debye): 0.7097
Isotropic polarizability alpha (Bohr^3): 53.81
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 695.4405
Zero-point vibrational energy (Hartree): 0.07606
Internal energy at 0 K (Hartree): -343.202564
Internal energy at 298.15 K (Hartree): -343.196047
Enthalpy at 298.15 K (Hartree): -343.195103
Free energy at 298.15 K (Hartree): -343.233282
Heat capacity at 298.15 K (cal/mol K): 22.942
Atomization energy at 0 K (kcal/mol): -1153.646431086
Atomization energy at 298.15 K (kcal/mol): -1159.334172662
Atomization enthalpy at 298.15 K (kcal/mol): -1165.260367658
Atomization free energy at 298.15 K (kcal/mol): -1081.778452825