Molecule SMILES: OC1CCC(O)C11CC1
Rotational constants A, B, C (GHz): 2.03856, 1.63221, 1.48281
Dipole moment mu (Debye): 2.8835
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1065.1003
Zero-point vibrational energy (Hartree): 0.183468
Internal energy at 0 K (Hartree): -424.224091
Internal energy at 298.15 K (Hartree): -424.215383
Enthalpy at 298.15 K (Hartree): -424.214439
Free energy at 298.15 K (Hartree): -424.25724
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1985.597235777
Atomization energy at 298.15 K (kcal/mol): -1998.796887592
Atomization enthalpy at 298.15 K (kcal/mol): -2010.6517876201
Atomization free energy at 298.15 K (kcal/mol): -1843.5166479971