Molecule SMILES: OC1CCC2CC2OC1
Rotational constants A, B, C (GHz): 2.6121, 1.52035, 1.21149
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1105.3692
Zero-point vibrational energy (Hartree): 0.184791
Internal energy at 0 K (Hartree): -424.215327
Internal energy at 298.15 K (Hartree): -424.207329
Enthalpy at 298.15 K (Hartree): -424.206385
Free energy at 298.15 K (Hartree): -424.247457
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1980.0977469011
Atomization energy at 298.15 K (kcal/mol): -1993.7429301061
Atomization enthalpy at 298.15 K (kcal/mol): -2005.597830134
Atomization free energy at 298.15 K (kcal/mol): -1837.37772745