Molecule SMILES: O=CNC1CCC11CN1
Rotational constants A, B, C (GHz): 2.51241, 1.49799, 1.08086
Dipole moment mu (Debye): 4.4901
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1142.6184
Zero-point vibrational energy (Hartree): 0.160221
Internal energy at 0 K (Hartree): -419.195005
Internal energy at 298.15 K (Hartree): -419.18631
Enthalpy at 298.15 K (Hartree): -419.185366
Free energy at 298.15 K (Hartree): -419.228856
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1806.813019078
Atomization energy at 298.15 K (kcal/mol): -1818.2430955131
Atomization enthalpy at 298.15 K (kcal/mol): -1828.912003531
Atomization free energy at 298.15 K (kcal/mol): -1678.183714222