Molecule SMILES: COC1COCCC1=O
Rotational constants A, B, C (GHz): 2.80513, 1.33257, 0.98055
Dipole moment mu (Debye): 1.6856
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1218.9135
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -460.170606
Internal energy at 298.15 K (Hartree): -460.161806
Enthalpy at 298.15 K (Hartree): -460.160862
Free energy at 298.15 K (Hartree): -460.204335
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1815.7016840631
Atomization energy at 298.15 K (kcal/mol): -1827.065872053
Atomization enthalpy at 298.15 K (kcal/mol): -1837.734780071
Atomization free energy at 298.15 K (kcal/mol): -1687.0999896031