Molecule SMILES: C1CCN(C1)C(=O)N
Rotational constants A, B, C (GHz): 4.19541, 1.55565, 1.18868
Dipole moment mu (Debye): 3.9087
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1009.1781
Zero-point vibrational energy (Hartree): 0.156655
Internal energy at 0 K (Hartree): -381.177358
Internal energy at 298.15 K (Hartree): -381.169496
Enthalpy at 298.15 K (Hartree): -381.168551
Free energy at 298.15 K (Hartree): -381.20989
Heat capacity at 298.15 K (cal/mol K): 29.219
Atomization energy at 0 K (kcal/mol): -1699.587418703
Atomization energy at 298.15 K (kcal/mol): -1710.651029882
Atomization enthalpy at 298.15 K (kcal/mol): -1720.726941895
Atomization free energy at 298.15 K (kcal/mol): -1579.257547881