Molecule SMILES: Cn1cc(cn1)C(=O)N
Rotational constants A, B, C (GHz): 4.39394, 1.03982, 0.84657
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1309.5856
Zero-point vibrational energy (Hartree): 0.12589
Internal energy at 0 K (Hartree): -434.125984
Internal energy at 298.15 K (Hartree): -434.117314
Enthalpy at 298.15 K (Hartree): -434.11637
Free energy at 298.15 K (Hartree): -434.160466
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1615.240168959
Atomization energy at 298.15 K (kcal/mol): -1624.0196473781
Atomization enthalpy at 298.15 K (kcal/mol): -1632.909567381
Atomization free energy at 298.15 K (kcal/mol): -1506.755158021