Molecule SMILES: OC1C2CCC(O)C12O
Rotational constants A, B, C (GHz): 1.84366, 1.77907, 1.57247
Dipole moment mu (Debye): 2.4981
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1013.6445
Zero-point vibrational energy (Hartree): 0.159503
Internal energy at 0 K (Hartree): -460.149613
Internal energy at 298.15 K (Hartree): -460.140974
Enthalpy at 298.15 K (Hartree): -460.140029
Free energy at 298.15 K (Hartree): -460.182274
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1802.5283876261
Atomization energy at 298.15 K (kcal/mol): -1813.9936045651
Atomization enthalpy at 298.15 K (kcal/mol): -1824.661885074
Atomization free energy at 298.15 K (kcal/mol): -1673.2565135541