Molecule SMILES: C1C=CC(=NO)C(=O)N1
Rotational constants A, B, C (GHz): 2.60018, 1.53386, 0.9705
Dipole moment mu (Debye): 4.2345
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1137.3673
Zero-point vibrational energy (Hartree): 0.114005
Internal energy at 0 K (Hartree): -453.945884
Internal energy at 298.15 K (Hartree): -453.938045
Enthalpy at 298.15 K (Hartree): -453.937101
Free energy at 298.15 K (Hartree): -453.978601
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1514.496736554
Atomization energy at 298.15 K (kcal/mol): -1522.909122208
Atomization enthalpy at 298.15 K (kcal/mol): -1531.206046206
Atomization free energy at 298.15 K (kcal/mol): -1411.6417363641