Molecule SMILES: O=C1CN2CC(C2)N1
Rotational constants A, B, C (GHz): 4.17386, 2.0238, 1.71732
Dipole moment mu (Debye): 3.706
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 780.8963
Zero-point vibrational energy (Hartree): 0.133633
Internal energy at 0 K (Hartree): -379.920472
Internal energy at 298.15 K (Hartree): -379.914141
Enthalpy at 298.15 K (Hartree): -379.913197
Free energy at 298.15 K (Hartree): -379.950918
Heat capacity at 298.15 K (cal/mol K): 25.244
Atomization energy at 0 K (kcal/mol): -1538.731761643
Atomization energy at 298.15 K (kcal/mol): -1548.978983613
Atomization enthalpy at 298.15 K (kcal/mol): -1557.869531125
Atomization free energy at 298.15 K (kcal/mol): -1430.463868819