Molecule SMILES: OC12C3CC1OCC23
Rotational constants A, B, C (GHz): 3.26602, 2.28245, 2.0907
Dipole moment mu (Debye): 1.1459
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 739.3998
Zero-point vibrational energy (Hartree): 0.132058
Internal energy at 0 K (Hartree): -383.701023
Internal energy at 298.15 K (Hartree): -383.694711
Enthalpy at 298.15 K (Hartree): -383.693767
Free energy at 298.15 K (Hartree): -383.731043
Heat capacity at 298.15 K (cal/mol K): 25.603
Atomization energy at 0 K (kcal/mol): -1561.9006489411
Atomization energy at 298.15 K (kcal/mol): -1572.160421091
Atomization enthalpy at 298.15 K (kcal/mol): -1581.050968603
Atomization free energy at 298.15 K (kcal/mol): -1453.7256274491