Molecule SMILES: C1COCC(=C1)CCO
Rotational constants A, B, C (GHz): 4.05606, 0.80308, 0.71849
Dipole moment mu (Debye): 0.9263
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1601.9684
Zero-point vibrational energy (Hartree): 0.182983
Internal energy at 0 K (Hartree): -424.226952
Internal energy at 298.15 K (Hartree): -424.217603
Enthalpy at 298.15 K (Hartree): -424.216658
Free energy at 298.15 K (Hartree): -424.261913
Heat capacity at 298.15 K (cal/mol K): 34.272
Atomization energy at 0 K (kcal/mol): -1987.3925390261
Atomization energy at 298.15 K (kcal/mol): -2000.1899575721
Atomization enthalpy at 298.15 K (kcal/mol): -2012.044230091
Atomization free energy at 298.15 K (kcal/mol): -1846.448997554