Molecule SMILES: OC1C2NC(C#N)C12O
Rotational constants A, B, C (GHz): 2.24438, 1.53869, 1.34745
Dipole moment mu (Debye): 4.4095
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1008.9318
Zero-point vibrational energy (Hartree): 0.112169
Internal energy at 0 K (Hartree): -453.888292
Internal energy at 298.15 K (Hartree): -453.880137
Enthalpy at 298.15 K (Hartree): -453.879192
Free energy at 298.15 K (Hartree): -453.920878
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1478.357238226
Atomization energy at 298.15 K (kcal/mol): -1486.571331036
Atomization enthalpy at 298.15 K (kcal/mol): -1494.867627525
Atomization free energy at 298.15 K (kcal/mol): -1375.4200343571