Molecule SMILES: NC(=O)CC1CN1
Rotational constants A, B, C (GHz): 6.66628, 1.60444, 1.37235
Dipole moment mu (Debye): 2.5886
Isotropic polarizability alpha (Bohr^3): 57.33
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 854.1692
Zero-point vibrational energy (Hartree): 0.125986
Internal energy at 0 K (Hartree): -341.84119
Internal energy at 298.15 K (Hartree): -341.833846
Enthalpy at 298.15 K (Hartree): -341.832901
Free energy at 298.15 K (Hartree): -341.873047
Heat capacity at 298.15 K (cal/mol K): 26.408
Atomization energy at 0 K (kcal/mol): -1392.829644053
Atomization energy at 298.15 K (kcal/mol): -1401.552019153
Atomization enthalpy at 298.15 K (kcal/mol): -1409.84957066
Atomization free energy at 298.15 K (kcal/mol): -1294.574284833