Molecule SMILES: C1Cn2c1noc2=O
Rotational constants A, B, C (GHz): 4.23752, 2.20259, 1.4766
Dipole moment mu (Debye): 6.2901
Isotropic polarizability alpha (Bohr^3): 56.41
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 773.9746
Zero-point vibrational energy (Hartree): 0.08523
Internal energy at 0 K (Hartree): -414.638898
Internal energy at 298.15 K (Hartree): -414.632727
Enthalpy at 298.15 K (Hartree): -414.631783
Free energy at 298.15 K (Hartree): -414.670335
Heat capacity at 298.15 K (cal/mol K): 22.081
Atomization energy at 0 K (kcal/mol): -1226.050929542
Atomization energy at 298.15 K (kcal/mol): -1232.843714467
Atomization enthalpy at 298.15 K (kcal/mol): -1239.362277959
Atomization free energy at 298.15 K (kcal/mol): -1144.8907980091