Molecule SMILES: C1C=Cc2n1c(=O)on2
Rotational constants A, B, C (GHz): 3.49131, 1.73921, 1.16939
Dipole moment mu (Debye): 6.3472
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 947.4593
Zero-point vibrational energy (Hartree): 0.09175
Internal energy at 0 K (Hartree): -452.773113
Internal energy at 298.15 K (Hartree): -452.766794
Enthalpy at 298.15 K (Hartree): -452.76585
Free energy at 298.15 K (Hartree): -452.803993
Heat capacity at 298.15 K (cal/mol K): 24.137
Atomization energy at 0 K (kcal/mol): -1406.4239990291
Atomization energy at 298.15 K (kcal/mol): -1414.013092875
Atomization enthalpy at 298.15 K (kcal/mol): -1421.124024863
Atomization free energy at 298.15 K (kcal/mol): -1315.7872265781