Molecule SMILES: CC1C2CCCC1C2O
Rotational constants A, B, C (GHz): 2.10193, 1.61436, 1.37145
Dipole moment mu (Debye): 1.3448
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1117.3103
Zero-point vibrational energy (Hartree): 0.208357
Internal energy at 0 K (Hartree): -388.290729
Internal energy at 298.15 K (Hartree): -388.282197
Enthalpy at 298.15 K (Hartree): -388.281253
Free energy at 298.15 K (Hartree): -388.32316
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -2163.7464133681
Atomization energy at 298.15 K (kcal/mol): -2178.8342397641
Atomization enthalpy at 298.15 K (kcal/mol): -2191.875131802
Atomization free energy at 298.15 K (kcal/mol): -2008.100336026