Molecule SMILES: CC1C2CN2C(=O)N1C
Rotational constants A, B, C (GHz): 2.19959, 1.98573, 1.17833
Dipole moment mu (Debye): 4.8121
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1070.7401
Zero-point vibrational energy (Hartree): 0.160243
Internal energy at 0 K (Hartree): -419.230468
Internal energy at 298.15 K (Hartree): -419.221948
Enthalpy at 298.15 K (Hartree): -419.221004
Free energy at 298.15 K (Hartree): -419.263448
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1829.066370745
Atomization energy at 298.15 K (kcal/mol): -1840.6062612551
Atomization enthalpy at 298.15 K (kcal/mol): -1851.275169273
Atomization free energy at 298.15 K (kcal/mol): -1699.89050555