Molecule SMILES: CC12OC3COC1C23O
Rotational constants A, B, C (GHz): 2.39964, 1.81819, 1.50956
Dipole moment mu (Debye): 1.9077
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 955.9021
Zero-point vibrational energy (Hartree): 0.135045
Internal energy at 0 K (Hartree): -458.909921
Internal energy at 298.15 K (Hartree): -458.902108
Enthalpy at 298.15 K (Hartree): -458.901164
Free energy at 298.15 K (Hartree): -458.941801
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1652.4621203121
Atomization energy at 298.15 K (kcal/mol): -1662.668554197
Atomization enthalpy at 298.15 K (kcal/mol): -1672.151470205
Atomization free energy at 298.15 K (kcal/mol): -1536.071123483