Molecule SMILES: ON=C1CCNC1C=O
Rotational constants A, B, C (GHz): 2.02146, 1.50882, 0.93356
Dipole moment mu (Debye): 3.6661
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1223.2537
Zero-point vibrational energy (Hartree): 0.135458
Internal energy at 0 K (Hartree): -455.10577
Internal energy at 298.15 K (Hartree): -455.096936
Enthalpy at 298.15 K (Hartree): -455.095992
Free energy at 298.15 K (Hartree): -455.140448
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1614.484020614
Atomization energy at 298.15 K (kcal/mol): -1624.049140301
Atomization enthalpy at 298.15 K (kcal/mol): -1633.532056309
Atomization free energy at 298.15 K (kcal/mol): -1499.488603801