Molecule SMILES: CN1CC2NC2(C)C1=O
Rotational constants A, B, C (GHz): 2.63831, 1.6479, 1.16132
Dipole moment mu (Debye): 3.8314
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1100.5202
Zero-point vibrational energy (Hartree): 0.160141
Internal energy at 0 K (Hartree): -419.232142
Internal energy at 298.15 K (Hartree): -419.223391
Enthalpy at 298.15 K (Hartree): -419.222447
Free energy at 298.15 K (Hartree): -419.265277
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -1830.116820811
Atomization energy at 298.15 K (kcal/mol): -1841.511756742
Atomization enthalpy at 298.15 K (kcal/mol): -1852.18066476
Atomization free energy at 298.15 K (kcal/mol): -1701.038219511