Molecule SMILES: CC1OC11CCCC1O
Rotational constants A, B, C (GHz): 2.40673, 1.4222, 1.0773
Dipole moment mu (Debye): 1.9649
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1211.494
Zero-point vibrational energy (Hartree): 0.181995
Internal energy at 0 K (Hartree): -424.22647
Internal energy at 298.15 K (Hartree): -424.217294
Enthalpy at 298.15 K (Hartree): -424.216349
Free energy at 298.15 K (Hartree): -424.260423
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1987.0900796881
Atomization energy at 298.15 K (kcal/mol): -1999.9960572911
Atomization enthalpy at 298.15 K (kcal/mol): -2011.85032981
Atomization free energy at 298.15 K (kcal/mol): -1845.514009144