Molecule SMILES: CC12CNC(=O)CC1N2
Rotational constants A, B, C (GHz): 3.5268, 1.28524, 1.08601
Dipole moment mu (Debye): 3.292
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1144.308
Zero-point vibrational energy (Hartree): 0.161484
Internal energy at 0 K (Hartree): -419.237017
Internal energy at 298.15 K (Hartree): -419.22879
Enthalpy at 298.15 K (Hartree): -419.227846
Free energy at 298.15 K (Hartree): -419.269669
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1833.175927186
Atomization energy at 298.15 K (kcal/mol): -1844.899677833
Atomization enthalpy at 298.15 K (kcal/mol): -1855.568585851
Atomization free energy at 298.15 K (kcal/mol): -1703.794239039