Molecule SMILES: COCC(CC=O)OC
Rotational constants A, B, C (GHz): 2.8304, 0.78592, 0.65113
Dipole moment mu (Debye): 3.4436
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1734.4425
Zero-point vibrational energy (Hartree): 0.178092
Internal energy at 0 K (Hartree): -461.345995
Internal energy at 298.15 K (Hartree): -461.334702
Enthalpy at 298.15 K (Hartree): -461.333758
Free energy at 298.15 K (Hartree): -461.38406
Heat capacity at 298.15 K (cal/mol K): 37.689
Atomization energy at 0 K (kcal/mol): -1925.4172401501
Atomization energy at 298.15 K (kcal/mol): -1936.9941536911
Atomization enthalpy at 298.15 K (kcal/mol): -1948.849053719
Atomization free energy at 298.15 K (kcal/mol): -1786.1654629421