Molecule SMILES: N=C1CC2N3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.23467, 1.4071, 1.27399
Dipole moment mu (Debye): 1.6323
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 999.0698
Zero-point vibrational energy (Hartree): 0.138443
Internal energy at 0 K (Hartree): -417.9144
Internal energy at 298.15 K (Hartree): -417.907867
Enthalpy at 298.15 K (Hartree): -417.906922
Free energy at 298.15 K (Hartree): -417.945229
Heat capacity at 298.15 K (cal/mol K): 27.242
Atomization energy at 0 K (kcal/mol): -1631.073476047
Atomization energy at 298.15 K (kcal/mol): -1642.083121452
Atomization enthalpy at 298.15 K (kcal/mol): -1651.565409951
Atomization free energy at 298.15 K (kcal/mol): -1513.918800765