Molecule SMILES: O=C1NCC2CC2CN1
Rotational constants A, B, C (GHz): 3.34642, 1.34832, 1.04566
Dipole moment mu (Debye): 4.033
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1143.3395
Zero-point vibrational energy (Hartree): 0.163184
Internal energy at 0 K (Hartree): -419.23842
Internal energy at 298.15 K (Hartree): -419.230504
Enthalpy at 298.15 K (Hartree): -419.22956
Free energy at 298.15 K (Hartree): -419.270798
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1834.0563223131
Atomization energy at 298.15 K (kcal/mol): -1845.975228259
Atomization enthalpy at 298.15 K (kcal/mol): -1856.644136277
Atomization free energy at 298.15 K (kcal/mol): -1704.5026967001