Molecule SMILES: CCOC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.23126, 1.08651, 0.77025
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1496.0816
Zero-point vibrational energy (Hartree): 0.155536
Internal energy at 0 K (Hartree): -422.953301
Internal energy at 298.15 K (Hartree): -422.943181
Enthalpy at 298.15 K (Hartree): -422.942237
Free energy at 298.15 K (Hartree): -422.989428
Heat capacity at 298.15 K (cal/mol K): 35.616
Atomization energy at 0 K (kcal/mol): -1816.0166935811
Atomization energy at 298.15 K (kcal/mol): -1826.5531972
Atomization enthalpy at 298.15 K (kcal/mol): -1837.222105218
Atomization free energy at 298.15 K (kcal/mol): -1689.1757893751