Molecule SMILES: C1CC1CNC(=O)N
Rotational constants A, B, C (GHz): 6.12173, 0.9056, 0.81774
Dipole moment mu (Debye): 3.6192
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1382.9077
Zero-point vibrational energy (Hartree): 0.154546
Internal energy at 0 K (Hartree): -381.149345
Internal energy at 298.15 K (Hartree): -381.140592
Enthalpy at 298.15 K (Hartree): -381.139648
Free energy at 298.15 K (Hartree): -381.184028
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1682.009009086
Atomization energy at 298.15 K (kcal/mol): -1692.513509746
Atomization enthalpy at 298.15 K (kcal/mol): -1702.590049268
Atomization free energy at 298.15 K (kcal/mol): -1563.028910123