Molecule SMILES: N=COCC1=CC=NO1
Rotational constants A, B, C (GHz): 4.54444, 0.90904, 0.81103
Dipole moment mu (Debye): 1.3552
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1355.3497
Zero-point vibrational energy (Hartree): 0.11284
Internal energy at 0 K (Hartree): -453.927495
Internal energy at 298.15 K (Hartree): -453.919447
Enthalpy at 298.15 K (Hartree): -453.918503
Free energy at 298.15 K (Hartree): -453.961947
Heat capacity at 298.15 K (cal/mol K): 27.999
Atomization energy at 0 K (kcal/mol): -1502.9574735531
Atomization energy at 298.15 K (kcal/mol): -1511.2387098261
Atomization enthalpy at 298.15 K (kcal/mol): -1519.535633824
Atomization free energy at 298.15 K (kcal/mol): -1401.191201478