Molecule SMILES: Cc1c(=O)oncn1
Rotational constants A, B, C (GHz): 3.4134, 2.42293, 1.42942
Dipole moment mu (Debye): 3.0022
Isotropic polarizability alpha (Bohr^3): 59.11
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.1023
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 795.9364
Zero-point vibrational energy (Hartree): 0.08337
Internal energy at 0 K (Hartree): -414.661019
Internal energy at 298.15 K (Hartree): -414.654299
Enthalpy at 298.15 K (Hartree): -414.653355
Free energy at 298.15 K (Hartree): -414.692148
Heat capacity at 298.15 K (cal/mol K): 24.062
Atomization energy at 0 K (kcal/mol): -1239.932056131
Atomization energy at 298.15 K (kcal/mol): -1246.380338615
Atomization enthalpy at 298.15 K (kcal/mol): -1252.898902107
Atomization free energy at 298.15 K (kcal/mol): -1158.578651826