Molecule SMILES: CC(=O)c1cn(cn1)C
Rotational constants A, B, C (GHz): 4.2702, 1.05033, 0.85191
Dipole moment mu (Debye): 5.0668
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1335.1541
Zero-point vibrational energy (Hartree): 0.135975
Internal energy at 0 K (Hartree): -418.074384
Internal energy at 298.15 K (Hartree): -418.065394
Enthalpy at 298.15 K (Hartree): -418.064449
Free energy at 298.15 K (Hartree): -418.109209
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1731.464875903
Atomization energy at 298.15 K (kcal/mol): -1740.9327316951
Atomization enthalpy at 298.15 K (kcal/mol): -1750.415020194
Atomization free energy at 298.15 K (kcal/mol): -1616.817726585