Molecule SMILES: N=C1NC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.36049, 1.74706, 1.00399
Dipole moment mu (Debye): 2.3302
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1104.2383
Zero-point vibrational energy (Hartree): 0.115886
Internal energy at 0 K (Hartree): -416.860954
Internal energy at 298.15 K (Hartree): -416.853649
Enthalpy at 298.15 K (Hartree): -416.852705
Free energy at 298.15 K (Hartree): -416.893218
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1597.878249947
Atomization energy at 298.15 K (kcal/mol): -1606.626352916
Atomization enthalpy at 298.15 K (kcal/mol): -1614.923276914
Atomization free energy at 298.15 K (kcal/mol): -1494.995011852