Molecule SMILES: OC12C3OC1C(C#C)C23
Rotational constants A, B, C (GHz): 2.94799, 1.51558, 1.2216
Dipole moment mu (Debye): 1.2509
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1011.9266
Zero-point vibrational energy (Hartree): 0.111102
Internal energy at 0 K (Hartree): -420.506401
Internal energy at 298.15 K (Hartree): -420.498937
Enthalpy at 298.15 K (Hartree): -420.497993
Free energy at 298.15 K (Hartree): -420.538187
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -1536.268161309
Atomization energy at 298.15 K (kcal/mol): -1544.917117856
Atomization enthalpy at 298.15 K (kcal/mol): -1553.214041854
Atomization free energy at 298.15 K (kcal/mol): -1433.445164078