Molecule SMILES: O=C1C2OC3CCC2C13
Rotational constants A, B, C (GHz): 3.76728, 1.54339, 1.47332
Dipole moment mu (Debye): 3.2947
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 929.1193
Zero-point vibrational energy (Hartree): 0.138785
Internal energy at 0 K (Hartree): -421.825773
Internal energy at 298.15 K (Hartree): -421.819369
Enthalpy at 298.15 K (Hartree): -421.818425
Free energy at 298.15 K (Hartree): -421.856424
Heat capacity at 298.15 K (cal/mol K): 26.352
Atomization energy at 0 K (kcal/mol): -1736.3343457431
Atomization energy at 298.15 K (kcal/mol): -1747.425567318
Atomization enthalpy at 298.15 K (kcal/mol): -1756.908483326
Atomization free energy at 298.15 K (kcal/mol): -1619.428164025