Molecule SMILES: OC12CC3OC1(C#C)C23
Rotational constants A, B, C (GHz): 2.8748, 1.72602, 1.25844
Dipole moment mu (Debye): 0.7691
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 974.2249
Zero-point vibrational energy (Hartree): 0.110282
Internal energy at 0 K (Hartree): -420.514611
Internal energy at 298.15 K (Hartree): -420.506793
Enthalpy at 298.15 K (Hartree): -420.505849
Free energy at 298.15 K (Hartree): -420.546907
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1541.4200101991
Atomization energy at 298.15 K (kcal/mol): -1549.84682856
Atomization enthalpy at 298.15 K (kcal/mol): -1558.143752558
Atomization free energy at 298.15 K (kcal/mol): -1438.917042558