Molecule SMILES: c1c2n(cn1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.84599, 1.29082, 1.03241
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1071.3672
Zero-point vibrational energy (Hartree): 0.115531
Internal energy at 0 K (Hartree): -416.869509
Internal energy at 298.15 K (Hartree): -416.862763
Enthalpy at 298.15 K (Hartree): -416.861819
Free energy at 298.15 K (Hartree): -416.901089
Heat capacity at 298.15 K (cal/mol K): 25.804
Atomization energy at 0 K (kcal/mol): -1603.246589442
Atomization energy at 298.15 K (kcal/mol): -1612.345469942
Atomization enthalpy at 298.15 K (kcal/mol): -1620.6423939401
Atomization free energy at 298.15 K (kcal/mol): -1499.934135191