Molecule SMILES: O=CCC1OC2CC12
Rotational constants A, B, C (GHz): 6.23761, 1.15179, 1.0914
Dipole moment mu (Debye): 3.6623
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1076.0038
Zero-point vibrational energy (Hartree): 0.129258
Internal energy at 0 K (Hartree): -383.699174
Internal energy at 298.15 K (Hartree): -383.691712
Enthalpy at 298.15 K (Hartree): -383.690767
Free energy at 298.15 K (Hartree): -383.731965
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1560.7403848001
Atomization energy at 298.15 K (kcal/mol): -1570.2785216001
Atomization enthalpy at 298.15 K (kcal/mol): -1579.168441603
Atomization free energy at 298.15 K (kcal/mol): -1454.304190747