Molecule SMILES: CC(C)COCC(C)O
Rotational constants A, B, C (GHz): 3.89103, 0.61544, 0.55304
Dipole moment mu (Debye): 1.6089
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 2085.8907
Zero-point vibrational energy (Hartree): 0.225299
Internal energy at 0 K (Hartree): -426.628942
Internal energy at 298.15 K (Hartree): -426.617022
Enthalpy at 298.15 K (Hartree): -426.616078
Free energy at 298.15 K (Hartree): -426.667066
Heat capacity at 298.15 K (cal/mol K): 42.431
Atomization energy at 0 K (kcal/mol): -2238.9596421081
Atomization energy at 298.15 K (kcal/mol): -2253.6979459911
Atomization enthalpy at 298.15 K (kcal/mol): -2267.9248300391
Atomization free energy at 298.15 K (kcal/mol): -2073.258988059