Molecule SMILES: OC1CC2CCOC1O2
Rotational constants A, B, C (GHz): 2.4001, 1.87586, 1.61434
Dipole moment mu (Debye): 1.5862
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 933.7954
Zero-point vibrational energy (Hartree): 0.162865
Internal energy at 0 K (Hartree): -460.174713
Internal energy at 298.15 K (Hartree): -460.167598
Enthalpy at 298.15 K (Hartree): -460.166654
Free energy at 298.15 K (Hartree): -460.205909
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1818.2788635261
Atomization energy at 298.15 K (kcal/mol): -1830.700404181
Atomization enthalpy at 298.15 K (kcal/mol): -1841.369312199
Atomization free energy at 298.15 K (kcal/mol): -1688.0876887691