Molecule SMILES: C1CC23COCC2OC13
Rotational constants A, B, C (GHz): 3.19654, 1.64321, 1.33678
Dipole moment mu (Debye): 2.1598
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 996.4665
Zero-point vibrational energy (Hartree): 0.161421
Internal energy at 0 K (Hartree): -422.996149
Internal energy at 298.15 K (Hartree): -422.989072
Enthalpy at 298.15 K (Hartree): -422.988127
Free energy at 298.15 K (Hartree): -423.027556
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1842.9041992131
Atomization energy at 298.15 K (kcal/mol): -1855.3502127191
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0184932281
Atomization free energy at 298.15 K (kcal/mol): -1713.101452527