Molecule SMILES: OC1CC(O)C2CCC12
Rotational constants A, B, C (GHz): 2.3865, 1.56233, 1.12292
Dipole moment mu (Debye): 0.7258
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1135.6385
Zero-point vibrational energy (Hartree): 0.184003
Internal energy at 0 K (Hartree): -424.221162
Internal energy at 298.15 K (Hartree): -424.212658
Enthalpy at 298.15 K (Hartree): -424.211714
Free energy at 298.15 K (Hartree): -424.253994
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1983.759261916
Atomization energy at 298.15 K (kcal/mol): -1997.086925567
Atomization enthalpy at 298.15 K (kcal/mol): -2008.941825595
Atomization free energy at 298.15 K (kcal/mol): -1841.479753783