Molecule SMILES: N=C(OC=O)C1CN1
Rotational constants A, B, C (GHz): 3.75637, 1.41957, 1.11267
Dipole moment mu (Debye): 2.8092
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1022.8496
Zero-point vibrational energy (Hartree): 0.106906
Internal energy at 0 K (Hartree): -415.855275
Internal energy at 298.15 K (Hartree): -415.847463
Enthalpy at 298.15 K (Hartree): -415.846519
Free energy at 298.15 K (Hartree): -415.888802
Heat capacity at 298.15 K (cal/mol K): 26.69
Atomization energy at 0 K (kcal/mol): -1361.486824521
Atomization energy at 298.15 K (kcal/mol): -1369.026972665
Atomization enthalpy at 298.15 K (kcal/mol): -1376.731528167
Atomization free energy at 298.15 K (kcal/mol): -1268.267225026