Molecule SMILES: CC1CCC2OCC1O2
Rotational constants A, B, C (GHz): 2.64935, 1.6932, 1.46725
Dipole moment mu (Debye): 1.5207
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1010.7981
Zero-point vibrational energy (Hartree): 0.185711
Internal energy at 0 K (Hartree): -424.251454
Internal energy at 298.15 K (Hartree): -424.243842
Enthalpy at 298.15 K (Hartree): -424.242898
Free energy at 298.15 K (Hartree): -424.283136
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -2002.7677645441
Atomization energy at 298.15 K (kcal/mol): -2016.655166223
Atomization enthalpy at 298.15 K (kcal/mol): -2028.5100662511
Atomization free energy at 298.15 K (kcal/mol): -1859.7666210611