Molecule SMILES: C1CC12CNC(=O)CN2
Rotational constants A, B, C (GHz): 3.62605, 1.23362, 1.06988
Dipole moment mu (Debye): 4.0023
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1157.4714
Zero-point vibrational energy (Hartree): 0.161918
Internal energy at 0 K (Hartree): -419.22429
Internal energy at 298.15 K (Hartree): -419.216303
Enthalpy at 298.15 K (Hartree): -419.215359
Free energy at 298.15 K (Hartree): -419.256795
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1825.189620143
Atomization energy at 298.15 K (kcal/mol): -1837.0639729501
Atomization enthalpy at 298.15 K (kcal/mol): -1847.732880968
Atomization free energy at 298.15 K (kcal/mol): -1695.7156881731