Molecule SMILES: CC(O)C(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.14543, 1.21436, 0.96862
Dipole moment mu (Debye): 1.3514
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1424.0912
Zero-point vibrational energy (Hartree): 0.24896
Internal energy at 0 K (Hartree): -390.699996
Internal energy at 298.15 K (Hartree): -390.688203
Enthalpy at 298.15 K (Hartree): -390.687259
Free energy at 298.15 K (Hartree): -390.73607
Heat capacity at 298.15 K (cal/mol K): 45.356
Atomization energy at 0 K (kcal/mol): -2419.879899443
Atomization energy at 298.15 K (kcal/mol): -2436.475629966
Atomization enthalpy at 298.15 K (kcal/mol): -2451.888506024
Atomization free energy at 298.15 K (kcal/mol): -2239.777913844