Molecule SMILES: O=C1C2NC2CC11CN1
Rotational constants A, B, C (GHz): 2.80766, 1.70571, 1.28629
Dipole moment mu (Debye): 3.1103
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 992.271
Zero-point vibrational energy (Hartree): 0.138296
Internal energy at 0 K (Hartree): -417.984094
Internal energy at 298.15 K (Hartree): -417.976838
Enthalpy at 298.15 K (Hartree): -417.975894
Free energy at 298.15 K (Hartree): -418.015788
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1674.8070882931
Atomization energy at 298.15 K (kcal/mol): -1685.3630446911
Atomization enthalpy at 298.15 K (kcal/mol): -1694.845960699
Atomization free energy at 298.15 K (kcal/mol): -1558.195208296