Molecule SMILES: COCC(C)(CO)OC
Rotational constants A, B, C (GHz): 2.55017, 1.03038, 0.90432
Dipole moment mu (Debye): 2.8611
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1432.5438
Zero-point vibrational energy (Hartree): 0.202231
Internal energy at 0 K (Hartree): -462.535262
Internal energy at 298.15 K (Hartree): -462.523969
Enthalpy at 298.15 K (Hartree): -462.523025
Free energy at 298.15 K (Hartree): -462.571418
Heat capacity at 298.15 K (cal/mol K): 40.567
Atomization energy at 0 K (kcal/mol): -2043.8413661391
Atomization energy at 298.15 K (kcal/mol): -2057.1953851681
Atomization enthalpy at 298.15 K (kcal/mol): -2070.236277206
Atomization free energy at 298.15 K (kcal/mol): -1890.0207124781