Molecule SMILES: Cc1c(n(cn1)C)C=O
Rotational constants A, B, C (GHz): 2.20467, 1.75254, 0.98844
Dipole moment mu (Debye): 4.5192
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1163.3248
Zero-point vibrational energy (Hartree): 0.136064
Internal energy at 0 K (Hartree): -418.068872
Internal energy at 298.15 K (Hartree): -418.059941
Enthalpy at 298.15 K (Hartree): -418.058997
Free energy at 298.15 K (Hartree): -418.102994
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1728.006046295
Atomization energy at 298.15 K (kcal/mol): -1737.510925118
Atomization enthalpy at 298.15 K (kcal/mol): -1746.993841126
Atomization free energy at 298.15 K (kcal/mol): -1612.91775815