Molecule SMILES: NC(=O)C1NCC11CN1
Rotational constants A, B, C (GHz): 2.42734, 1.47578, 1.12907
Dipole moment mu (Debye): 3.856
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1120.5963
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -435.235534
Internal energy at 298.15 K (Hartree): -435.226784
Enthalpy at 298.15 K (Hartree): -435.22584
Free energy at 298.15 K (Hartree): -435.269776
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1683.641159995
Atomization energy at 298.15 K (kcal/mol): -1694.147543182
Atomization enthalpy at 298.15 K (kcal/mol): -1704.223455195
Atomization free energy at 298.15 K (kcal/mol): -1561.634585125