Molecule SMILES: Cn1c(=O)[nH]cn1
Rotational constants A, B, C (GHz): 4.06675, 3.57273, 1.92506
Dipole moment mu (Debye): 2.4733
Isotropic polarizability alpha (Bohr^3): 51.72
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 620.2947
Zero-point vibrational energy (Hartree): 0.092139
Internal energy at 0 K (Hartree): -356.737615
Internal energy at 298.15 K (Hartree): -356.731384
Enthalpy at 298.15 K (Hartree): -356.73044
Free energy at 298.15 K (Hartree): -356.767779
Heat capacity at 298.15 K (cal/mol K): 21.938
Atomization energy at 0 K (kcal/mol): -1179.573847948
Atomization energy at 298.15 K (kcal/mol): -1186.328354824
Atomization enthalpy at 298.15 K (kcal/mol): -1192.847545825
Atomization free energy at 298.15 K (kcal/mol): -1100.00445173