Molecule SMILES: NC1C2OC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.02878, 1.69774, 1.22905
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1042.0554
Zero-point vibrational energy (Hartree): 0.112312
Internal energy at 0 K (Hartree): -453.871809
Internal energy at 298.15 K (Hartree): -453.863746
Enthalpy at 298.15 K (Hartree): -453.862802
Free energy at 298.15 K (Hartree): -453.904243
Heat capacity at 298.15 K (cal/mol K): 30.725
Atomization energy at 0 K (kcal/mol): -1468.014007379
Atomization energy at 298.15 K (kcal/mol): -1476.285831017
Atomization enthalpy at 298.15 K (kcal/mol): -1484.582755015
Atomization free energy at 298.15 K (kcal/mol): -1364.981422142