Molecule SMILES: CCCC1CC11CCO1
Rotational constants A, B, C (GHz): 4.32373, 0.73704, 0.69443
Dipole moment mu (Debye): 1.5872
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1741.0526
Zero-point vibrational energy (Hartree): 0.204631
Internal energy at 0 K (Hartree): -388.263128
Internal energy at 298.15 K (Hartree): -388.253251
Enthalpy at 298.15 K (Hartree): -388.252307
Free energy at 298.15 K (Hartree): -388.298776
Heat capacity at 298.15 K (cal/mol K): 36.271
Atomization energy at 0 K (kcal/mol): -2146.4265374591
Atomization energy at 298.15 K (kcal/mol): -2160.6703642501
Atomization enthalpy at 298.15 K (kcal/mol): -2173.711256288
Atomization free energy at 298.15 K (kcal/mol): -1992.79915657