Molecule SMILES: Cc1conc1NC=O
Rotational constants A, B, C (GHz): 3.04501, 1.27917, 0.90586
Dipole moment mu (Debye): 6.4499
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1213.0937
Zero-point vibrational energy (Hartree): 0.112356
Internal energy at 0 K (Hartree): -453.962177
Internal energy at 298.15 K (Hartree): -453.953811
Enthalpy at 298.15 K (Hartree): -453.952867
Free energy at 298.15 K (Hartree): -453.996166
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1524.720740691
Atomization energy at 298.15 K (kcal/mol): -1532.802429102
Atomization enthalpy at 298.15 K (kcal/mol): -1541.0993531
Atomization free energy at 298.15 K (kcal/mol): -1422.6639319491