Molecule SMILES: CCOC(=O)C(C)C
Rotational constants A, B, C (GHz): 4.07345, 1.10094, 0.95592
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1309.1892
Zero-point vibrational energy (Hartree): 0.174457
Internal energy at 0 K (Hartree): -386.192824
Internal energy at 298.15 K (Hartree): -386.182764
Enthalpy at 298.15 K (Hartree): -386.181819
Free energy at 298.15 K (Hartree): -386.22903
Heat capacity at 298.15 K (cal/mol K): 34.724
Atomization energy at 0 K (kcal/mol): -1869.824962822
Atomization energy at 298.15 K (kcal/mol): -1881.287042216
Atomization enthalpy at 298.15 K (kcal/mol): -1892.548946239
Atomization free energy at 298.15 K (kcal/mol): -1738.78978846