Molecule SMILES: CC(C)C(OC=O)C=O
Rotational constants A, B, C (GHz): 2.34275, 1.14236, 0.80908
Dipole moment mu (Debye): 5.4772
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1413.989
Zero-point vibrational energy (Hartree): 0.155114
Internal energy at 0 K (Hartree): -460.194914
Internal energy at 298.15 K (Hartree): -460.184575
Enthalpy at 298.15 K (Hartree): -460.18363
Free energy at 298.15 K (Hartree): -460.231138
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1830.9551728351
Atomization energy at 298.15 K (kcal/mol): -1841.353624474
Atomization enthalpy at 298.15 K (kcal/mol): -1852.021904983
Atomization free energy at 298.15 K (kcal/mol): -1703.91911333