Molecule SMILES: C1C(=CC(=O)C1=NO)N
Rotational constants A, B, C (GHz): 3.49527, 1.18673, 0.89101
Dipole moment mu (Debye): 6.0301
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1221.3988
Zero-point vibrational energy (Hartree): 0.112569
Internal energy at 0 K (Hartree): -453.941452
Internal energy at 298.15 K (Hartree): -453.933063
Enthalpy at 298.15 K (Hartree): -453.932119
Free energy at 298.15 K (Hartree): -453.974401
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1511.7156166661
Atomization energy at 298.15 K (kcal/mol): -1519.78287237
Atomization enthalpy at 298.15 K (kcal/mol): -1528.079796368
Atomization free energy at 298.15 K (kcal/mol): -1409.006198564