Molecule SMILES: OC1C2CC1N1CC1C2
Rotational constants A, B, C (GHz): 2.96519, 1.5785, 1.41944
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1001.4123
Zero-point vibrational energy (Hartree): 0.173644
Internal energy at 0 K (Hartree): -403.103788
Internal energy at 298.15 K (Hartree): -403.096504
Enthalpy at 298.15 K (Hartree): -403.09556
Free energy at 298.15 K (Hartree): -403.134902
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1898.1777019691
Atomization energy at 298.15 K (kcal/mol): -1911.382373856
Atomization enthalpy at 298.15 K (kcal/mol): -1922.644277879
Atomization free energy at 298.15 K (kcal/mol): -1761.4535310131