Molecule SMILES: CC1COCCC11CO1
Rotational constants A, B, C (GHz): 2.30902, 1.62546, 1.25644
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1099.2634
Zero-point vibrational energy (Hartree): 0.183445
Internal energy at 0 K (Hartree): -424.218647
Internal energy at 298.15 K (Hartree): -424.210227
Enthalpy at 298.15 K (Hartree): -424.209283
Free energy at 298.15 K (Hartree): -424.251318
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1982.181076781
Atomization energy at 298.15 K (kcal/mol): -1995.561451188
Atomization enthalpy at 298.15 K (kcal/mol): -2007.416351216
Atomization free energy at 298.15 K (kcal/mol): -1839.8005396991