Molecule SMILES: O=C1CC2N3CC2(C3)N1
Rotational constants A, B, C (GHz): 4.23518, 1.37142, 1.24752
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1006.5934
Zero-point vibrational energy (Hartree): 0.138931
Internal energy at 0 K (Hartree): -417.940416
Internal energy at 298.15 K (Hartree): -417.933869
Enthalpy at 298.15 K (Hartree): -417.932925
Free energy at 298.15 K (Hartree): -417.971172
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1647.3987501911
Atomization energy at 298.15 K (kcal/mol): -1658.3996104701
Atomization enthalpy at 298.15 K (kcal/mol): -1667.882526478
Atomization free energy at 298.15 K (kcal/mol): -1530.1982667521