Molecule SMILES: CC1(CO)CC11CCO1
Rotational constants A, B, C (GHz): 3.059, 1.12619, 0.99346
Dipole moment mu (Debye): 2.4746
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1284.3443
Zero-point vibrational energy (Hartree): 0.180832
Internal energy at 0 K (Hartree): -424.188805
Internal energy at 298.15 K (Hartree): -424.179136
Enthalpy at 298.15 K (Hartree): -424.178192
Free energy at 298.15 K (Hartree): -424.223336
Heat capacity at 298.15 K (cal/mol K): 35.904
Atomization energy at 0 K (kcal/mol): -1963.4549532031
Atomization energy at 298.15 K (kcal/mol): -1976.0515688691
Atomization enthalpy at 298.15 K (kcal/mol): -1987.906468897
Atomization free energy at 298.15 K (kcal/mol): -1822.241582861