Molecule SMILES: CCOC(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.15937, 1.09704, 0.77002
Dipole moment mu (Debye): 0.6934
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1539.8302
Zero-point vibrational energy (Hartree): 0.179505
Internal energy at 0 K (Hartree): -387.03371
Internal energy at 298.15 K (Hartree): -387.023367
Enthalpy at 298.15 K (Hartree): -387.022423
Free energy at 298.15 K (Hartree): -387.069845
Heat capacity at 298.15 K (cal/mol K): 37.371
Atomization energy at 0 K (kcal/mol): -2002.807297611
Atomization energy at 298.15 K (kcal/mol): -2014.98159972
Atomization enthalpy at 298.15 K (kcal/mol): -2026.836499748
Atomization free energy at 298.15 K (kcal/mol): -1862.856475377