Molecule SMILES: C1CC(C1)CNC(=O)N
Rotational constants A, B, C (GHz): 4.75052, 0.6905, 0.62593
Dipole moment mu (Debye): 3.5718
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1791.1551
Zero-point vibrational energy (Hartree): 0.183649
Internal energy at 0 K (Hartree): -420.439751
Internal energy at 298.15 K (Hartree): -420.430047
Enthalpy at 298.15 K (Hartree): -420.429103
Free energy at 298.15 K (Hartree): -420.475937
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1960.050716878
Atomization energy at 298.15 K (kcal/mol): -1972.62474222
Atomization enthalpy at 298.15 K (kcal/mol): -1984.479642248
Atomization free energy at 298.15 K (kcal/mol): -1819.515683765