Molecule SMILES: CC(C)CCOCC=O
Rotational constants A, B, C (GHz): 5.89655, 0.47267, 0.45025
Dipole moment mu (Debye): 3.047
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 2429.1235
Zero-point vibrational energy (Hartree): 0.201408
Internal energy at 0 K (Hartree): -425.43224
Internal energy at 298.15 K (Hartree): -425.420677
Enthalpy at 298.15 K (Hartree): -425.419733
Free energy at 298.15 K (Hartree): -425.470984
Heat capacity at 298.15 K (cal/mol K): 39.398
Atomization energy at 0 K (kcal/mol): -2115.869986704
Atomization energy at 298.15 K (kcal/mol): -2129.0552058121
Atomization enthalpy at 298.15 K (kcal/mol): -2142.0960978501
Atomization free energy at 298.15 K (kcal/mol): -1963.929350007