Molecule SMILES: OC12C3OC1C3C2C#C
Rotational constants A, B, C (GHz): 3.29629, 1.43735, 1.21694
Dipole moment mu (Debye): 2.2001
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1012.2437
Zero-point vibrational energy (Hartree): 0.110357
Internal energy at 0 K (Hartree): -420.489278
Internal energy at 298.15 K (Hartree): -420.48171
Enthalpy at 298.15 K (Hartree): -420.480766
Free energy at 298.15 K (Hartree): -420.521182
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1525.5233247021
Atomization energy at 298.15 K (kcal/mol): -1534.107020313
Atomization enthalpy at 298.15 K (kcal/mol): -1542.403944311
Atomization free energy at 298.15 K (kcal/mol): -1422.774373533