Molecule SMILES: COCC(C)OC=O
Rotational constants A, B, C (GHz): 4.53855, 0.90188, 0.79291
Dipole moment mu (Debye): 3.7885
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1422.6642
Zero-point vibrational energy (Hartree): 0.150631
Internal energy at 0 K (Hartree): -422.090822
Internal energy at 298.15 K (Hartree): -422.081125
Enthalpy at 298.15 K (Hartree): -422.080181
Free energy at 298.15 K (Hartree): -422.126687
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1669.4845569551
Atomization energy at 298.15 K (kcal/mol): -1679.396689119
Atomization enthalpy at 298.15 K (kcal/mol): -1689.473228641
Atomization free energy at 298.15 K (kcal/mol): -1551.350340124