Molecule SMILES: CC1CC2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.32558, 1.97096, 1.23807
Dipole moment mu (Debye): 4.1471
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1036.5458
Zero-point vibrational energy (Hartree): 0.161677
Internal energy at 0 K (Hartree): -419.241791
Internal energy at 298.15 K (Hartree): -419.233671
Enthalpy at 298.15 K (Hartree): -419.232727
Free energy at 298.15 K (Hartree): -419.274722
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1836.171655152
Atomization energy at 298.15 K (kcal/mol): -1847.9625492621
Atomization enthalpy at 298.15 K (kcal/mol): -1858.6314572801
Atomization free energy at 298.15 K (kcal/mol): -1706.965042016