Molecule SMILES: OC1C2OC(C#C)C12O
Rotational constants A, B, C (GHz): 2.26928, 1.54047, 1.34878
Dipole moment mu (Debye): 1.3196
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1014.0743
Zero-point vibrational energy (Hartree): 0.109588
Internal energy at 0 K (Hartree): -457.660573
Internal energy at 298.15 K (Hartree): -457.652081
Enthalpy at 298.15 K (Hartree): -457.651137
Free energy at 298.15 K (Hartree): -457.69337
Heat capacity at 298.15 K (cal/mol K): 32.196
Atomization energy at 0 K (kcal/mol): -1496.3366260941
Atomization energy at 298.15 K (kcal/mol): -1504.3398758801
Atomization enthalpy at 298.15 K (kcal/mol): -1512.636799878
Atomization free energy at 298.15 K (kcal/mol): -1393.89201679