Molecule SMILES: O=C1CCC2CNC=C12
Rotational constants A, B, C (GHz): 2.96185, 1.5485, 1.06619
Dipole moment mu (Debye): 4.6498
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1102.8981
Zero-point vibrational energy (Hartree): 0.150927
Internal energy at 0 K (Hartree): -401.98768
Internal energy at 298.15 K (Hartree): -401.98035
Enthalpy at 298.15 K (Hartree): -401.979406
Free energy at 298.15 K (Hartree): -402.01947
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1825.6615069111
Atomization energy at 298.15 K (kcal/mol): -1837.0602078961
Atomization enthalpy at 298.15 K (kcal/mol): -1847.136119909
Atomization free energy at 298.15 K (kcal/mol): -1702.732493811