Molecule SMILES: Cc1conc(c1=O)N
Rotational constants A, B, C (GHz): 2.43637, 1.81507, 1.04728
Dipole moment mu (Debye): 0.8674
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1077.3315
Zero-point vibrational energy (Hartree): 0.112558
Internal energy at 0 K (Hartree): -453.958249
Internal energy at 298.15 K (Hartree): -453.950024
Enthalpy at 298.15 K (Hartree): -453.94908
Free energy at 298.15 K (Hartree): -453.990878
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1522.2558853391
Atomization energy at 298.15 K (kcal/mol): -1530.426052519
Atomization enthalpy at 298.15 K (kcal/mol): -1538.722976517
Atomization free energy at 298.15 K (kcal/mol): -1419.345664357