Molecule SMILES: N=C1OCCN2CC1C2
Rotational constants A, B, C (GHz): 2.68584, 1.77796, 1.31377
Dipole moment mu (Debye): 2.1495
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1003.1211
Zero-point vibrational energy (Hartree): 0.162918
Internal energy at 0 K (Hartree): -419.180362
Internal energy at 298.15 K (Hartree): -419.173147
Enthalpy at 298.15 K (Hartree): -419.172203
Free energy at 298.15 K (Hartree): -419.211865
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1797.624404791
Atomization energy at 298.15 K (kcal/mol): -1809.983194546
Atomization enthalpy at 298.15 K (kcal/mol): -1820.652102564
Atomization free energy at 298.15 K (kcal/mol): -1667.521708803