Molecule SMILES: OC12CC1N1CC21
Rotational constants A, B, C (GHz): 5.35737, 2.71072, 2.33645
Dipole moment mu (Debye): 2.6057
Isotropic polarizability alpha (Bohr^3): 56.36
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 604.2059
Zero-point vibrational energy (Hartree): 0.113322
Internal energy at 0 K (Hartree): -324.473588
Internal energy at 298.15 K (Hartree): -324.467734
Enthalpy at 298.15 K (Hartree): -324.46679
Free energy at 298.15 K (Hartree): -324.502715
Heat capacity at 298.15 K (cal/mol K): 23.505
Atomization energy at 0 K (kcal/mol): -1311.102871893
Atomization energy at 298.15 K (kcal/mol): -1319.872310168
Atomization enthalpy at 298.15 K (kcal/mol): -1327.577493179
Atomization free energy at 298.15 K (kcal/mol): -1218.128000908