Molecule SMILES: CC(=O)Cn1cnnc1
Rotational constants A, B, C (GHz): 4.75227, 0.98001, 0.88499
Dipole moment mu (Debye): 7.7205
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1297.7754
Zero-point vibrational energy (Hartree): 0.12401
Internal energy at 0 K (Hartree): -434.093416
Internal energy at 298.15 K (Hartree): -434.084894
Enthalpy at 298.15 K (Hartree): -434.08395
Free energy at 298.15 K (Hartree): -434.128371
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1594.803455847
Atomization energy at 298.15 K (kcal/mol): -1603.6758055981
Atomization enthalpy at 298.15 K (kcal/mol): -1612.565725601
Atomization free energy at 298.15 K (kcal/mol): -1486.6152566661