Molecule SMILES: COC1(C=O)C(C)C1C
Rotational constants A, B, C (GHz): 2.16081, 1.31768, 1.15234
Dipole moment mu (Debye): 2.9603
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1229.9148
Zero-point vibrational energy (Hartree): 0.179127
Internal energy at 0 K (Hartree): -424.2186
Internal energy at 298.15 K (Hartree): -424.208074
Enthalpy at 298.15 K (Hartree): -424.20713
Free energy at 298.15 K (Hartree): -424.253741
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -1982.151583858
Atomization energy at 298.15 K (kcal/mol): -1994.2104243111
Atomization enthalpy at 298.15 K (kcal/mol): -2006.065324339
Atomization free energy at 298.15 K (kcal/mol): -1841.320994006