Molecule SMILES: Cn1c(=O)c(=O)onn1
Rotational constants A, B, C (GHz): 2.57487, 1.88864, 1.097
Dipole moment mu (Debye): 4.2114
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 990.6523
Zero-point vibrational energy (Hartree): 0.075516
Internal energy at 0 K (Hartree): -505.908742
Internal energy at 298.15 K (Hartree): -505.900869
Enthalpy at 298.15 K (Hartree): -505.899925
Free energy at 298.15 K (Hartree): -505.941897
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1206.252393083
Atomization energy at 298.15 K (kcal/mol): -1211.976530181
Atomization enthalpy at 298.15 K (kcal/mol): -1218.494466164
Atomization free energy at 298.15 K (kcal/mol): -1123.164553902