Molecule SMILES: OC1C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.42318, 2.07002, 1.96402
Dipole moment mu (Debye): 2.8959
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 748.813
Zero-point vibrational energy (Hartree): 0.145243
Internal energy at 0 K (Hartree): -363.795884
Internal energy at 298.15 K (Hartree): -363.789915
Enthalpy at 298.15 K (Hartree): -363.788971
Free energy at 298.15 K (Hartree): -363.825565
Heat capacity at 298.15 K (cal/mol K): 24.968
Atomization energy at 0 K (kcal/mol): -1609.155841695
Atomization energy at 298.15 K (kcal/mol): -1620.5194021761
Atomization enthalpy at 298.15 K (kcal/mol): -1630.002945693
Atomization free energy at 298.15 K (kcal/mol): -1494.030530519