Molecule SMILES: CC(C)(CO)OCCO
Rotational constants A, B, C (GHz): 2.98032, 0.82497, 0.77405
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1596.337
Zero-point vibrational energy (Hartree): 0.202108
Internal energy at 0 K (Hartree): -462.550059
Internal energy at 298.15 K (Hartree): -462.538569
Enthalpy at 298.15 K (Hartree): -462.537625
Free energy at 298.15 K (Hartree): -462.587253
Heat capacity at 298.15 K (cal/mol K): 41.349
Atomization energy at 0 K (kcal/mol): -2053.1266168121
Atomization energy at 298.15 K (kcal/mol): -2066.357016568
Atomization enthalpy at 298.15 K (kcal/mol): -2079.397908606
Atomization free energy at 298.15 K (kcal/mol): -1899.957317493