Molecule SMILES: CN1CC2NC2(C1)C=O
Rotational constants A, B, C (GHz): 3.14884, 1.289, 1.11448
Dipole moment mu (Debye): 2.0641
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1142.31
Zero-point vibrational energy (Hartree): 0.160169
Internal energy at 0 K (Hartree): -419.181819
Internal energy at 298.15 K (Hartree): -419.173527
Enthalpy at 298.15 K (Hartree): -419.172582
Free energy at 298.15 K (Hartree): -419.214805
Heat capacity at 298.15 K (cal/mol K): 31.428
Atomization energy at 0 K (kcal/mol): -1798.538685404
Atomization energy at 298.15 K (kcal/mol): -1810.221647966
Atomization enthalpy at 298.15 K (kcal/mol): -1820.889928475
Atomization free energy at 298.15 K (kcal/mol): -1669.366585263