Molecule SMILES: CC12CNC1C(=O)CN2
Rotational constants A, B, C (GHz): 2.62275, 1.52518, 1.31302
Dipole moment mu (Debye): 3.52
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1056.0483
Zero-point vibrational energy (Hartree): 0.160288
Internal energy at 0 K (Hartree): -419.198324
Internal energy at 298.15 K (Hartree): -419.190053
Enthalpy at 298.15 K (Hartree): -419.189109
Free energy at 298.15 K (Hartree): -419.23109
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1808.8957214491
Atomization energy at 298.15 K (kcal/mol): -1820.5918617
Atomization enthalpy at 298.15 K (kcal/mol): -1831.260769718
Atomization free energy at 298.15 K (kcal/mol): -1679.585569328