Molecule SMILES: COC1CC1COC=O
Rotational constants A, B, C (GHz): 5.47412, 0.63449, 0.60865
Dipole moment mu (Debye): 4.6925
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1818.2576
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -460.152659
Internal energy at 298.15 K (Hartree): -460.142761
Enthalpy at 298.15 K (Hartree): -460.141817
Free energy at 298.15 K (Hartree): -460.189455
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1804.4397800401
Atomization energy at 298.15 K (kcal/mol): -1815.114963148
Atomization enthalpy at 298.15 K (kcal/mol): -1825.783871166
Atomization free energy at 298.15 K (kcal/mol): -1677.762655683