Molecule SMILES: c1cn2c(n1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.76886, 1.32213, 1.04868
Dipole moment mu (Debye): 2.4283
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1061.5071
Zero-point vibrational energy (Hartree): 0.11537
Internal energy at 0 K (Hartree): -416.872081
Internal energy at 298.15 K (Hartree): -416.865337
Enthalpy at 298.15 K (Hartree): -416.864393
Free energy at 298.15 K (Hartree): -416.903569
Heat capacity at 298.15 K (cal/mol K): 25.935
Atomization energy at 0 K (kcal/mol): -1604.86054259
Atomization energy at 298.15 K (kcal/mol): -1613.9606781081
Atomization enthalpy at 298.15 K (kcal/mol): -1622.257602106
Atomization free energy at 298.15 K (kcal/mol): -1501.490357511