Molecule SMILES: C1Cc2noc(=O)n2C1
Rotational constants A, B, C (GHz): 3.26307, 1.64246, 1.12267
Dipole moment mu (Debye): 6.3956
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1017.1239
Zero-point vibrational energy (Hartree): 0.115599
Internal energy at 0 K (Hartree): -453.98047
Internal energy at 298.15 K (Hartree): -453.973598
Enthalpy at 298.15 K (Hartree): -453.972654
Free energy at 298.15 K (Hartree): -454.012055
Heat capacity at 298.15 K (cal/mol K): 25.892
Atomization energy at 0 K (kcal/mol): -1536.1997628281
Atomization energy at 298.15 K (kcal/mol): -1545.2189496851
Atomization enthalpy at 298.15 K (kcal/mol): -1553.515873683
Atomization free energy at 298.15 K (kcal/mol): -1432.63442245