Molecule SMILES: CCC1C2CCC1OC2
Rotational constants A, B, C (GHz): 2.75323, 1.31088, 1.25321
Dipole moment mu (Debye): 1.6872
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1177.7114
Zero-point vibrational energy (Hartree): 0.20886
Internal energy at 0 K (Hartree): -388.309526
Internal energy at 298.15 K (Hartree): -388.30132
Enthalpy at 298.15 K (Hartree): -388.300375
Free energy at 298.15 K (Hartree): -388.342239
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -2175.5417000411
Atomization energy at 298.15 K (kcal/mol): -2190.8340943711
Atomization enthalpy at 298.15 K (kcal/mol): -2203.8743589
Atomization free energy at 298.15 K (kcal/mol): -2020.0725802371