Molecule SMILES: O=C1CCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.01397, 1.67614, 1.25242
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 988.1015
Zero-point vibrational energy (Hartree): 0.137607
Internal energy at 0 K (Hartree): -421.787019
Internal energy at 298.15 K (Hartree): -421.780276
Enthalpy at 298.15 K (Hartree): -421.779332
Free energy at 298.15 K (Hartree): -421.81826
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1712.0158619571
Atomization energy at 298.15 K (kcal/mol): -1722.8943579811
Atomization enthalpy at 298.15 K (kcal/mol): -1732.377273989
Atomization free energy at 298.15 K (kcal/mol): -1595.4799105491