Molecule SMILES: CC(O)CCC(C)(C)O
Rotational constants A, B, C (GHz): 2.99518, 0.72615, 0.68548
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1812.5688
Zero-point vibrational energy (Hartree): 0.224757
Internal energy at 0 K (Hartree): -426.640108
Internal energy at 298.15 K (Hartree): -426.62824
Enthalpy at 298.15 K (Hartree): -426.627296
Free energy at 298.15 K (Hartree): -426.677292
Heat capacity at 298.15 K (cal/mol K): 43.989
Atomization energy at 0 K (kcal/mol): -2245.9664076021
Atomization energy at 298.15 K (kcal/mol): -2260.737341953
Atomization enthalpy at 298.15 K (kcal/mol): -2274.964226001
Atomization free energy at 298.15 K (kcal/mol): -2079.6758950931