Molecule SMILES: C(C1CC1)C1C2COC12
Rotational constants A, B, C (GHz): 3.70433, 1.02455, 0.96213
Dipole moment mu (Debye): 1.6742
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1321.7402
Zero-point vibrational energy (Hartree): 0.18324
Internal energy at 0 K (Hartree): -387.026316
Internal energy at 298.15 K (Hartree): -387.017991
Enthalpy at 298.15 K (Hartree): -387.017046
Free energy at 298.15 K (Hartree): -387.060113
Heat capacity at 298.15 K (cal/mol K): 32.108
Atomization energy at 0 K (kcal/mol): -1998.1674960651
Atomization energy at 298.15 K (kcal/mol): -2011.6081113361
Atomization enthalpy at 298.15 K (kcal/mol): -2023.462383855
Atomization free energy at 298.15 K (kcal/mol): -1856.7495577891