Molecule SMILES: C1CC1CC2OCCO2
Rotational constants A, B, C (GHz): 4.71206, 0.82477, 0.77404
Dipole moment mu (Debye): 1.0596
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3415
Electronic spatial extent r2 (Bohr^2): 1546.2194
Zero-point vibrational energy (Hartree): 0.183213
Internal energy at 0 K (Hartree): -424.214781
Internal energy at 298.15 K (Hartree): -424.205843
Enthalpy at 298.15 K (Hartree): -424.204899
Free energy at 298.15 K (Hartree): -424.250127
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1979.7551269871
Atomization energy at 298.15 K (kcal/mol): -1992.8104517321
Atomization enthalpy at 298.15 K (kcal/mol): -2004.6653517601
Atomization free energy at 298.15 K (kcal/mol): -1839.0531764801