Molecule SMILES: CC12CN1C(=O)CNC2
Rotational constants A, B, C (GHz): 2.5847, 1.6404, 1.21712
Dipole moment mu (Debye): 3.5647
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1068.3224
Zero-point vibrational energy (Hartree): 0.161019
Internal energy at 0 K (Hartree): -419.20861
Internal energy at 298.15 K (Hartree): -419.200488
Enthalpy at 298.15 K (Hartree): -419.199544
Free energy at 298.15 K (Hartree): -419.241039
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1815.3502790231
Atomization energy at 298.15 K (kcal/mol): -1827.1399181151
Atomization enthalpy at 298.15 K (kcal/mol): -1837.808826133
Atomization free energy at 298.15 K (kcal/mol): -1685.828656369