Molecule SMILES: CC1COC23CC12OC3
Rotational constants A, B, C (GHz): 2.69103, 1.72036, 1.38618
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1004.8935
Zero-point vibrational energy (Hartree): 0.159594
Internal energy at 0 K (Hartree): -422.962156
Internal energy at 298.15 K (Hartree): -422.95445
Enthalpy at 298.15 K (Hartree): -422.953506
Free energy at 298.15 K (Hartree): -422.993997
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1821.5732857761
Atomization energy at 298.15 K (kcal/mol): -1833.624596121
Atomization enthalpy at 298.15 K (kcal/mol): -1844.293504139
Atomization free energy at 298.15 K (kcal/mol): -1692.042877996