Molecule SMILES: COC(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.19762, 1.82428, 1.0752
Dipole moment mu (Debye): 1.8038
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1143.0702
Zero-point vibrational energy (Hartree): 0.173149
Internal energy at 0 K (Hartree): -386.14424
Internal energy at 298.15 K (Hartree): -386.134112
Enthalpy at 298.15 K (Hartree): -386.133168
Free energy at 298.15 K (Hartree): -386.179598
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -1839.3380655661
Atomization energy at 298.15 K (kcal/mol): -1850.757474348
Atomization enthalpy at 298.15 K (kcal/mol): -1862.02000588
Atomization free energy at 298.15 K (kcal/mol): -1707.770763572