Molecule SMILES: OC1C2NC2CC11CN1
Rotational constants A, B, C (GHz): 2.5843, 1.73697, 1.28419
Dipole moment mu (Debye): 2.5929
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1019.9799
Zero-point vibrational energy (Hartree): 0.162018
Internal energy at 0 K (Hartree): -419.161348
Internal energy at 298.15 K (Hartree): -419.153724
Enthalpy at 298.15 K (Hartree): -419.15278
Free energy at 298.15 K (Hartree): -419.193404
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1785.692948665
Atomization energy at 298.15 K (kcal/mol): -1797.795087239
Atomization enthalpy at 298.15 K (kcal/mol): -1808.463995257
Atomization free energy at 298.15 K (kcal/mol): -1655.937265154