Molecule SMILES: CC(C)(CCCOC)O
Rotational constants A, B, C (GHz): 3.98005, 0.57082, 0.56235
Dipole moment mu (Debye): 2.2623
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 2131.833
Zero-point vibrational energy (Hartree): 0.225031
Internal energy at 0 K (Hartree): -426.625833
Internal energy at 298.15 K (Hartree): -426.613911
Enthalpy at 298.15 K (Hartree): -426.612967
Free energy at 298.15 K (Hartree): -426.663482
Heat capacity at 298.15 K (cal/mol K): 42.761
Atomization energy at 0 K (kcal/mol): -2237.0087166271
Atomization energy at 298.15 K (kcal/mol): -2251.745765492
Atomization enthalpy at 298.15 K (kcal/mol): -2265.97264954
Atomization free energy at 298.15 K (kcal/mol): -2071.009995803