Molecule SMILES: OC1CC2CCC(C1)O2
Rotational constants A, B, C (GHz): 2.3821, 1.67544, 1.6194
Dipole moment mu (Debye): 1.0912
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 989.332
Zero-point vibrational energy (Hartree): 0.186169
Internal energy at 0 K (Hartree): -424.247084
Internal energy at 298.15 K (Hartree): -424.239391
Enthalpy at 298.15 K (Hartree): -424.238447
Free energy at 298.15 K (Hartree): -424.278877
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -2000.025550214
Atomization energy at 298.15 K (kcal/mol): -2013.8621236641
Atomization enthalpy at 298.15 K (kcal/mol): -2025.717023692
Atomization free energy at 298.15 K (kcal/mol): -1857.0940602301