Molecule SMILES: CCCCC1CC2OC12
Rotational constants A, B, C (GHz): 4.8639, 0.65424, 0.63077
Dipole moment mu (Debye): 1.7421
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1872.4885
Zero-point vibrational energy (Hartree): 0.204928
Internal energy at 0 K (Hartree): -388.259477
Internal energy at 298.15 K (Hartree): -388.249851
Enthalpy at 298.15 K (Hartree): -388.248907
Free energy at 298.15 K (Hartree): -388.294932
Heat capacity at 298.15 K (cal/mol K): 35.645
Atomization energy at 0 K (kcal/mol): -2144.1355021001
Atomization energy at 298.15 K (kcal/mol): -2158.5368336501
Atomization enthalpy at 298.15 K (kcal/mol): -2171.577725688
Atomization free energy at 298.15 K (kcal/mol): -1990.3870119741