Molecule SMILES: CC(C)C(CO)C(C)O
Rotational constants A, B, C (GHz): 1.75359, 1.24804, 0.91007
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1461.7913
Zero-point vibrational energy (Hartree): 0.225782
Internal energy at 0 K (Hartree): -426.623893
Internal energy at 298.15 K (Hartree): -426.612047
Enthalpy at 298.15 K (Hartree): -426.611103
Free energy at 298.15 K (Hartree): -426.660821
Heat capacity at 298.15 K (cal/mol K): 43.419
Atomization energy at 0 K (kcal/mol): -2235.7913491671
Atomization energy at 298.15 K (kcal/mol): -2250.5760887161
Atomization enthalpy at 298.15 K (kcal/mol): -2264.8029727641
Atomization free energy at 298.15 K (kcal/mol): -2069.3401943541