Molecule SMILES: Cc1conc1C(=O)N
Rotational constants A, B, C (GHz): 2.63652, 1.57313, 0.99122
Dipole moment mu (Debye): 0.9225
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1120.0125
Zero-point vibrational energy (Hartree): 0.112691
Internal energy at 0 K (Hartree): -453.983153
Internal energy at 298.15 K (Hartree): -453.974638
Enthalpy at 298.15 K (Hartree): -453.973694
Free energy at 298.15 K (Hartree): -454.016828
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1537.8833694751
Atomization energy at 298.15 K (kcal/mol): -1545.8715590451
Atomization enthalpy at 298.15 K (kcal/mol): -1554.1684830431
Atomization free energy at 298.15 K (kcal/mol): -1435.629522907