Molecule SMILES: Cc1cn2c(n1)onn2
Rotational constants A, B, C (GHz): 5.51043, 1.33472, 1.08166
Dipole moment mu (Debye): 2.9989
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1031.7152
Zero-point vibrational energy (Hartree): 0.090061
Internal energy at 0 K (Hartree): -448.890389
Internal energy at 298.15 K (Hartree): -448.883609
Enthalpy at 298.15 K (Hartree): -448.882665
Free energy at 298.15 K (Hartree): -448.921671
Heat capacity at 298.15 K (cal/mol K): 25.316
Atomization energy at 0 K (kcal/mol): -1319.140634674
Atomization energy at 298.15 K (kcal/mol): -1326.439819362
Atomization enthalpy at 298.15 K (kcal/mol): -1333.55075135
Atomization free energy at 298.15 K (kcal/mol): -1228.395930675