Molecule SMILES: CCC12CCC1C2OC
Rotational constants A, B, C (GHz): 2.43185, 1.234, 0.99988
Dipole moment mu (Debye): 0.9973
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1341.8518
Zero-point vibrational energy (Hartree): 0.20487
Internal energy at 0 K (Hartree): -388.257355
Internal energy at 298.15 K (Hartree): -388.247515
Enthalpy at 298.15 K (Hartree): -388.246571
Free energy at 298.15 K (Hartree): -388.292193
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -2142.8039280021
Atomization energy at 298.15 K (kcal/mol): -2157.0709726261
Atomization enthalpy at 298.15 K (kcal/mol): -2170.111864664
Atomization free energy at 298.15 K (kcal/mol): -1988.6682648231