Molecule SMILES: C1CNC(=O)N1
Rotational constants A, B, C (GHz): 7.69225, 3.61351, 2.57546
Dipole moment mu (Debye): 3.9802
Isotropic polarizability alpha (Bohr^3): 46.25
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 491.6466
Zero-point vibrational energy (Hartree): 0.100038
Internal energy at 0 K (Hartree): -302.599262
Internal energy at 298.15 K (Hartree): -302.594109
Enthalpy at 298.15 K (Hartree): -302.593165
Free energy at 298.15 K (Hartree): -302.627663
Heat capacity at 298.15 K (cal/mol K): 18.931
Atomization energy at 0 K (kcal/mol): -1145.208317563
Atomization energy at 298.15 K (kcal/mol): -1152.639279141
Atomization enthalpy at 298.15 K (kcal/mol): -1159.159097651
Atomization free energy at 298.15 K (kcal/mol): -1067.282367416