Molecule SMILES: CC1(O)CC11CC(O)C1
Rotational constants A, B, C (GHz): 3.28009, 0.99985, 0.93806
Dipole moment mu (Debye): 2.3069
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1349.2115
Zero-point vibrational energy (Hartree): 0.180153
Internal energy at 0 K (Hartree): -424.198133
Internal energy at 298.15 K (Hartree): -424.188493
Enthalpy at 298.15 K (Hartree): -424.187548
Free energy at 298.15 K (Hartree): -424.23223
Heat capacity at 298.15 K (cal/mol K): 37.194
Atomization energy at 0 K (kcal/mol): -1969.3083571551
Atomization energy at 298.15 K (kcal/mol): -1981.923170582
Atomization enthalpy at 298.15 K (kcal/mol): -1993.777443101
Atomization free energy at 298.15 K (kcal/mol): -1827.822647907