Molecule SMILES: Cc1c(onc1NC)C
Rotational constants A, B, C (GHz): 3.11562, 1.21844, 0.89171
Dipole moment mu (Debye): 3.4186
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1325.8959
Zero-point vibrational energy (Hartree): 0.158283
Internal energy at 0 K (Hartree): -419.217552
Internal energy at 298.15 K (Hartree): -419.207707
Enthalpy at 298.15 K (Hartree): -419.206763
Free energy at 298.15 K (Hartree): -419.252445
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -1820.961464501
Atomization energy at 298.15 K (kcal/mol): -1831.669905586
Atomization enthalpy at 298.15 K (kcal/mol): -1842.338813604
Atomization free energy at 298.15 K (kcal/mol): -1692.986024023