Molecule SMILES: CNC(=O)C1CN1
Rotational constants A, B, C (GHz): 7.32948, 1.59305, 1.4548
Dipole moment mu (Debye): 3.5551
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 855.4898
Zero-point vibrational energy (Hartree): 0.126015
Internal energy at 0 K (Hartree): -341.84212
Internal energy at 298.15 K (Hartree): -341.834558
Enthalpy at 298.15 K (Hartree): -341.833614
Free energy at 298.15 K (Hartree): -341.874262
Heat capacity at 298.15 K (cal/mol K): 26.044
Atomization energy at 0 K (kcal/mol): -1393.413227423
Atomization energy at 298.15 K (kcal/mol): -1401.998805561
Atomization enthalpy at 298.15 K (kcal/mol): -1410.296984577
Atomization free energy at 298.15 K (kcal/mol): -1295.336708268