Molecule SMILES: OC1CC2(NC12)C1CC1
Rotational constants A, B, C (GHz): 4.2203, 1.02614, 0.95772
Dipole moment mu (Debye): 2.9039
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1288.455
Zero-point vibrational energy (Hartree): 0.171756
Internal energy at 0 K (Hartree): -403.087959
Internal energy at 298.15 K (Hartree): -403.079669
Enthalpy at 298.15 K (Hartree): -403.078725
Free energy at 298.15 K (Hartree): -403.121172
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1888.244862008
Atomization energy at 298.15 K (kcal/mol): -1900.8182598411
Atomization enthalpy at 298.15 K (kcal/mol): -1912.080163864
Atomization free energy at 298.15 K (kcal/mol): -1752.8378324431