Molecule SMILES: C1C(=CC(=NO)C1=O)N
Rotational constants A, B, C (GHz): 2.41682, 1.38697, 0.88643
Dipole moment mu (Debye): 5.3706
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1226.0736
Zero-point vibrational energy (Hartree): 0.112461
Internal energy at 0 K (Hartree): -453.941524
Internal energy at 298.15 K (Hartree): -453.93319
Enthalpy at 298.15 K (Hartree): -453.932245
Free energy at 298.15 K (Hartree): -453.97442
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1511.760797314
Atomization energy at 298.15 K (kcal/mol): -1519.862566013
Atomization enthalpy at 298.15 K (kcal/mol): -1528.1588625021
Atomization free energy at 298.15 K (kcal/mol): -1409.018121235