Molecule SMILES: OC1C2OC(OC12)C#C
Rotational constants A, B, C (GHz): 4.49599, 1.18149, 1.1634
Dipole moment mu (Debye): 2.1786
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1063.1897
Zero-point vibrational energy (Hartree): 0.111099
Internal energy at 0 K (Hartree): -457.680335
Internal energy at 298.15 K (Hartree): -457.672518
Enthalpy at 298.15 K (Hartree): -457.671574
Free energy at 298.15 K (Hartree): -457.712826
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1508.7374589521
Atomization energy at 298.15 K (kcal/mol): -1517.1642773131
Atomization enthalpy at 298.15 K (kcal/mol): -1525.4612013111
Atomization free energy at 298.15 K (kcal/mol): -1406.100831894