Molecule SMILES: CC(OCCO)C#C
Rotational constants A, B, C (GHz): 3.42467, 1.13099, 0.88833
Dipole moment mu (Debye): 2.276
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1290.2422
Zero-point vibrational energy (Hartree): 0.150637
Internal energy at 0 K (Hartree): -384.889731
Internal energy at 298.15 K (Hartree): -384.880181
Enthalpy at 298.15 K (Hartree): -384.879237
Free energy at 298.15 K (Hartree): -384.924827
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1679.973997399
Atomization energy at 298.15 K (kcal/mol): -1689.979000895
Atomization enthalpy at 298.15 K (kcal/mol): -1700.055540417
Atomization free energy at 298.15 K (kcal/mol): -1561.613249819