Molecule SMILES: c1c(non1)C(=O)N
Rotational constants A, B, C (GHz): 5.32554, 1.61254, 1.23776
Dipole moment mu (Debye): 2.3574
Isotropic polarizability alpha (Bohr^3): 53.03
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 867.6568
Zero-point vibrational energy (Hartree): 0.072788
Internal energy at 0 K (Hartree): -430.710071
Internal energy at 298.15 K (Hartree): -430.703379
Enthalpy at 298.15 K (Hartree): -430.702435
Free energy at 298.15 K (Hartree): -430.74142
Heat capacity at 298.15 K (cal/mol K): 23.615
Atomization energy at 0 K (kcal/mol): -1122.108456255
Atomization energy at 298.15 K (kcal/mol): -1127.685128738
Atomization enthalpy at 298.15 K (kcal/mol): -1133.610696225
Atomization free energy at 298.15 K (kcal/mol): -1047.270477897