Molecule SMILES: CC(O)C(C)(C)C(C)O
Rotational constants A, B, C (GHz): 2.14022, 1.1716, 1.11998
Dipole moment mu (Debye): 2.6423
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1332.8319
Zero-point vibrational energy (Hartree): 0.225221
Internal energy at 0 K (Hartree): -426.631337
Internal energy at 298.15 K (Hartree): -426.619688
Enthalpy at 298.15 K (Hartree): -426.618744
Free energy at 298.15 K (Hartree): -426.666842
Heat capacity at 298.15 K (cal/mol K): 44.506
Atomization energy at 0 K (kcal/mol): -2240.462526163
Atomization energy at 298.15 K (kcal/mol): -2255.370884985
Atomization enthalpy at 298.15 K (kcal/mol): -2269.597769033
Atomization free energy at 298.15 K (kcal/mol): -2073.1184260431