Molecule SMILES: OC12CCC1N1CC21
Rotational constants A, B, C (GHz): 3.13023, 2.44627, 1.86722
Dipole moment mu (Debye): 0.5038
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 772.0277
Zero-point vibrational energy (Hartree): 0.142755
Internal energy at 0 K (Hartree): -363.784607
Internal energy at 298.15 K (Hartree): -363.777965
Enthalpy at 298.15 K (Hartree): -363.777021
Free energy at 298.15 K (Hartree): -363.814813
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1602.079422702
Atomization energy at 298.15 K (kcal/mol): -1613.020669626
Atomization enthalpy at 298.15 K (kcal/mol): -1622.504213143
Atomization free energy at 298.15 K (kcal/mol): -1487.283553751