Molecule SMILES: C1CC12CCOCO2
Rotational constants A, B, C (GHz): 3.9445, 1.84909, 1.51858
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 876.3726
Zero-point vibrational energy (Hartree): 0.155614
Internal energy at 0 K (Hartree): -384.928682
Internal energy at 298.15 K (Hartree): -384.921824
Enthalpy at 298.15 K (Hartree): -384.92088
Free energy at 298.15 K (Hartree): -384.959436
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1704.416100458
Atomization energy at 298.15 K (kcal/mol): -1716.1103581821
Atomization enthalpy at 298.15 K (kcal/mol): -1726.186897704
Atomization free energy at 298.15 K (kcal/mol): -1583.3307088