Molecule SMILES: OC1C2C3OC1(C#C)C23
Rotational constants A, B, C (GHz): 2.80649, 1.67317, 1.35047
Dipole moment mu (Debye): 2.1311
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 958.0323
Zero-point vibrational energy (Hartree): 0.1115
Internal energy at 0 K (Hartree): -420.519504
Internal energy at 298.15 K (Hartree): -420.512244
Enthalpy at 298.15 K (Hartree): -420.5113
Free energy at 298.15 K (Hartree): -420.550968
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1544.490411736
Atomization energy at 298.15 K (kcal/mol): -1553.267380119
Atomization enthalpy at 298.15 K (kcal/mol): -1561.564304117
Atomization free energy at 298.15 K (kcal/mol): -1441.4653566071