Molecule SMILES: CC12CNC(=O)C1(C)N2
Rotational constants A, B, C (GHz): 2.5085, 1.70049, 1.20692
Dipole moment mu (Debye): 4.21
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1073.0952
Zero-point vibrational energy (Hartree): 0.159672
Internal energy at 0 K (Hartree): -419.238973
Internal energy at 298.15 K (Hartree): -419.230105
Enthalpy at 298.15 K (Hartree): -419.229161
Free energy at 298.15 K (Hartree): -419.27204
Heat capacity at 298.15 K (cal/mol K): 33.611
Atomization energy at 0 K (kcal/mol): -1834.40333479
Atomization energy at 298.15 K (kcal/mol): -1845.724852168
Atomization enthalpy at 298.15 K (kcal/mol): -1856.393760186
Atomization free energy at 298.15 K (kcal/mol): -1705.282062878