Molecule SMILES: c1c(=O)cnoc1N
Rotational constants A, B, C (GHz): 4.06459, 1.90994, 1.30023
Dipole moment mu (Debye): 4.7636
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 848.2871
Zero-point vibrational energy (Hartree): 0.084306
Internal energy at 0 K (Hartree): -414.658122
Internal energy at 298.15 K (Hartree): -414.651466
Enthalpy at 298.15 K (Hartree): -414.650522
Free energy at 298.15 K (Hartree): -414.688817
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1238.114162558
Atomization energy at 298.15 K (kcal/mol): -1244.602605618
Atomization enthalpy at 298.15 K (kcal/mol): -1251.12116911
Atomization free energy at 298.15 K (kcal/mol): -1156.488419347