Molecule SMILES: CC1COC2CCC1O2
Rotational constants A, B, C (GHz): 2.65096, 1.72091, 1.48558
Dipole moment mu (Debye): 2.059
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1005.1079
Zero-point vibrational energy (Hartree): 0.185911
Internal energy at 0 K (Hartree): -424.250574
Internal energy at 298.15 K (Hartree): -424.243038
Enthalpy at 298.15 K (Hartree): -424.242094
Free energy at 298.15 K (Hartree): -424.282148
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -2002.215556624
Atomization energy at 298.15 K (kcal/mol): -2016.150648987
Atomization enthalpy at 298.15 K (kcal/mol): -2028.005549015
Atomization free energy at 298.15 K (kcal/mol): -1859.146642169