Molecule SMILES: N=C1OCC11C2CCN12
Rotational constants A, B, C (GHz): 3.10948, 1.58423, 1.25184
Dipole moment mu (Debye): 1.6281
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1012.6073
Zero-point vibrational energy (Hartree): 0.137448
Internal energy at 0 K (Hartree): -417.951784
Internal energy at 298.15 K (Hartree): -417.944456
Enthalpy at 298.15 K (Hartree): -417.943511
Free energy at 298.15 K (Hartree): -417.983587
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1654.532272503
Atomization energy at 298.15 K (kcal/mol): -1665.043048253
Atomization enthalpy at 298.15 K (kcal/mol): -1674.525336752
Atomization free energy at 298.15 K (kcal/mol): -1537.988790987