Molecule SMILES: N=C1OC2CC12C1CN1
Rotational constants A, B, C (GHz): 2.83137, 1.52769, 1.18146
Dipole moment mu (Debye): 2.4119
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1057.5089
Zero-point vibrational energy (Hartree): 0.136917
Internal energy at 0 K (Hartree): -417.945199
Internal energy at 298.15 K (Hartree): -417.937503
Enthalpy at 298.15 K (Hartree): -417.936559
Free energy at 298.15 K (Hartree): -417.977864
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1650.400125738
Atomization energy at 298.15 K (kcal/mol): -1660.679978176
Atomization enthalpy at 298.15 K (kcal/mol): -1670.162894184
Atomization free energy at 298.15 K (kcal/mol): -1534.39755698