Molecule SMILES: CCC(C)(CO)OC=O
Rotational constants A, B, C (GHz): 2.33312, 1.09061, 0.93271
Dipole moment mu (Debye): 3.8731
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1359.4996
Zero-point vibrational energy (Hartree): 0.178887
Internal energy at 0 K (Hartree): -461.386333
Internal energy at 298.15 K (Hartree): -461.3754
Enthalpy at 298.15 K (Hartree): -461.374456
Free energy at 298.15 K (Hartree): -461.422325
Heat capacity at 298.15 K (cal/mol K): 38.937
Atomization energy at 0 K (kcal/mol): -1950.7296981921
Atomization energy at 298.15 K (kcal/mol): -1962.5325149731
Atomization enthalpy at 298.15 K (kcal/mol): -1974.3874150011
Atomization free energy at 298.15 K (kcal/mol): -1810.1770948271