Molecule SMILES: CN1C=CC(=NO)C1=O
Rotational constants A, B, C (GHz): 3.61678, 1.23448, 0.92575
Dipole moment mu (Debye): 3.3712
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1448
Electronic spatial extent r2 (Bohr^2): 1196.2448
Zero-point vibrational energy (Hartree): 0.112411
Internal energy at 0 K (Hartree): -453.944761
Internal energy at 298.15 K (Hartree): -453.936376
Enthalpy at 298.15 K (Hartree): -453.935432
Free energy at 298.15 K (Hartree): -453.977955
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1513.792043947
Atomization energy at 298.15 K (kcal/mol): -1521.861809687
Atomization enthalpy at 298.15 K (kcal/mol): -1530.158733685
Atomization free energy at 298.15 K (kcal/mol): -1411.23636555