Molecule SMILES: Cc1cnc(oc1=O)N
Rotational constants A, B, C (GHz): 3.2379, 1.43243, 0.99943
Dipole moment mu (Debye): 3.2552
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1126.4793
Zero-point vibrational energy (Hartree): 0.113093
Internal energy at 0 K (Hartree): -454.030583
Internal energy at 298.15 K (Hartree): -454.022333
Enthalpy at 298.15 K (Hartree): -454.021389
Free energy at 298.15 K (Hartree): -454.063285
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1567.646121345
Atomization energy at 298.15 K (kcal/mol): -1575.8006008
Atomization enthalpy at 298.15 K (kcal/mol): -1584.097524798
Atomization free energy at 298.15 K (kcal/mol): -1464.78170852