Molecule SMILES: CCC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.00948, 1.33883, 1.29824
Dipole moment mu (Debye): 1.8276
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1127.0612
Zero-point vibrational energy (Hartree): 0.183918
Internal energy at 0 K (Hartree): -387.066985
Internal energy at 298.15 K (Hartree): -387.058929
Enthalpy at 298.15 K (Hartree): -387.057985
Free energy at 298.15 K (Hartree): -387.09966
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -2023.6876595861
Atomization energy at 298.15 K (kcal/mol): -2037.2970747781
Atomization enthalpy at 298.15 K (kcal/mol): -2049.151974806
Atomization free energy at 298.15 K (kcal/mol): -1881.565656212