Molecule SMILES: CC1(CCOCC1)C#C
Rotational constants A, B, C (GHz): 2.28415, 1.39149, 1.2906
Dipole moment mu (Debye): 1.0936
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1143.933
Zero-point vibrational energy (Hartree): 0.18263
Internal energy at 0 K (Hartree): -387.071409
Internal energy at 298.15 K (Hartree): -387.062502
Enthalpy at 298.15 K (Hartree): -387.061558
Free energy at 298.15 K (Hartree): -387.104285
Heat capacity at 298.15 K (cal/mol K): 35.265
Atomization energy at 0 K (kcal/mol): -2026.4637594021
Atomization energy at 298.15 K (kcal/mol): -2039.5391644351
Atomization enthalpy at 298.15 K (kcal/mol): -2051.394064463
Atomization free energy at 298.15 K (kcal/mol): -1884.467885337