Molecule SMILES: CC1NC(C=O)C11CN1
Rotational constants A, B, C (GHz): 2.42922, 1.35729, 1.03545
Dipole moment mu (Debye): 4.1516
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1204.1799
Zero-point vibrational energy (Hartree): 0.15825
Internal energy at 0 K (Hartree): -419.162354
Internal energy at 298.15 K (Hartree): -419.153312
Enthalpy at 298.15 K (Hartree): -419.152368
Free energy at 298.15 K (Hartree): -419.196711
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1786.324222719
Atomization energy at 298.15 K (kcal/mol): -1797.5365535311
Atomization enthalpy at 298.15 K (kcal/mol): -1808.205461549
Atomization free energy at 298.15 K (kcal/mol): -1658.012437417