Molecule SMILES: OCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.91709, 1.47417, 1.04372
Dipole moment mu (Debye): 1.5497
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1131.1715
Zero-point vibrational energy (Hartree): 0.152295
Internal energy at 0 K (Hartree): -347.750846
Internal energy at 298.15 K (Hartree): -347.742051
Enthalpy at 298.15 K (Hartree): -347.741106
Free energy at 298.15 K (Hartree): -347.784343
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1729.4982626971
Atomization energy at 298.15 K (kcal/mol): -1739.9776629971
Atomization enthalpy at 298.15 K (kcal/mol): -1750.05357501
Atomization free energy at 298.15 K (kcal/mol): -1610.390151898