Molecule SMILES: CNc1cnc(=O)oc1
Rotational constants A, B, C (GHz): 5.00948, 1.0411, 0.8679
Dipole moment mu (Debye): 7.0658
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 1267.5717
Zero-point vibrational energy (Hartree): 0.113162
Internal energy at 0 K (Hartree): -453.981006
Internal energy at 298.15 K (Hartree): -453.973037
Enthalpy at 298.15 K (Hartree): -453.972093
Free energy at 298.15 K (Hartree): -454.013984
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1536.536107652
Atomization energy at 298.15 K (kcal/mol): -1544.866917136
Atomization enthalpy at 298.15 K (kcal/mol): -1553.163841134
Atomization free energy at 298.15 K (kcal/mol): -1433.844887311