Molecule SMILES: c1cnccc1NC=O
Rotational constants A, B, C (GHz): 4.40586, 1.11975, 0.89284
Dipole moment mu (Debye): 3.9982
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1213.3732
Zero-point vibrational energy (Hartree): 0.115896
Internal energy at 0 K (Hartree): -416.893816
Internal energy at 298.15 K (Hartree): -416.886609
Enthalpy at 298.15 K (Hartree): -416.885665
Free energy at 298.15 K (Hartree): -416.925981
Heat capacity at 298.15 K (cal/mol K): 26.971
Atomization energy at 0 K (kcal/mol): -1618.4994507051
Atomization energy at 298.15 K (kcal/mol): -1627.309049556
Atomization enthalpy at 298.15 K (kcal/mol): -1635.605973554
Atomization free energy at 298.15 K (kcal/mol): -1515.554089219