Molecule SMILES: C1C(CO1)(C#N)C(=O)N
Rotational constants A, B, C (GHz): 2.04076, 1.8047, 1.11202
Dipole moment mu (Debye): 2.0954
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1062.7815
Zero-point vibrational energy (Hartree): 0.112487
Internal energy at 0 K (Hartree): -453.96324
Internal energy at 298.15 K (Hartree): -453.954553
Enthalpy at 298.15 K (Hartree): -453.953609
Free energy at 298.15 K (Hartree): -453.997532
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1525.387782758
Atomization energy at 298.15 K (kcal/mol): -1533.26804078
Atomization enthalpy at 298.15 K (kcal/mol): -1541.564964778
Atomization free energy at 298.15 K (kcal/mol): -1423.521109243