Molecule SMILES: CC1CC1C1OCCO1
Rotational constants A, B, C (GHz): 3.50367, 1.06062, 0.90125
Dipole moment mu (Debye): 0.8212
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 1362.5036
Zero-point vibrational energy (Hartree): 0.182716
Internal energy at 0 K (Hartree): -424.215313
Internal energy at 298.15 K (Hartree): -424.206186
Enthalpy at 298.15 K (Hartree): -424.205242
Free energy at 298.15 K (Hartree): -424.250465
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -1980.0889617751
Atomization energy at 298.15 K (kcal/mol): -1993.0256873191
Atomization enthalpy at 298.15 K (kcal/mol): -2004.880587347
Atomization free energy at 298.15 K (kcal/mol): -1839.2652745221