Molecule SMILES: CC1NC1(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.65348, 1.28682, 1.06441
Dipole moment mu (Debye): 2.7617
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1205.6559
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -419.162577
Internal energy at 298.15 K (Hartree): -419.153486
Enthalpy at 298.15 K (Hartree): -419.152542
Free energy at 298.15 K (Hartree): -419.196542
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1786.464157226
Atomization energy at 298.15 K (kcal/mol): -1797.645740097
Atomization enthalpy at 298.15 K (kcal/mol): -1808.314648115
Atomization free energy at 298.15 K (kcal/mol): -1657.906388396