Molecule SMILES: C1COCCC(=C1)CO
Rotational constants A, B, C (GHz): 3.05324, 1.0791, 0.84926
Dipole moment mu (Debye): 2.0581
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1380.7656
Zero-point vibrational energy (Hartree): 0.183258
Internal energy at 0 K (Hartree): -424.222775
Internal energy at 298.15 K (Hartree): -424.213658
Enthalpy at 298.15 K (Hartree): -424.212714
Free energy at 298.15 K (Hartree): -424.256844
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1984.7714339331
Atomization energy at 298.15 K (kcal/mol): -1997.714434567
Atomization enthalpy at 298.15 K (kcal/mol): -2009.569334595
Atomization free energy at 298.15 K (kcal/mol): -1843.2681544331