Molecule SMILES: CCC(=O)n1ccnc1
Rotational constants A, B, C (GHz): 4.51425, 1.04423, 0.85699
Dipole moment mu (Debye): 2.1346
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1318.3111
Zero-point vibrational energy (Hartree): 0.136905
Internal energy at 0 K (Hartree): -418.075604
Internal energy at 298.15 K (Hartree): -418.067248
Enthalpy at 298.15 K (Hartree): -418.066303
Free energy at 298.15 K (Hartree): -418.109317
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1732.230436883
Atomization energy at 298.15 K (kcal/mol): -1742.096133381
Atomization enthalpy at 298.15 K (kcal/mol): -1751.57842188
Atomization free energy at 298.15 K (kcal/mol): -1616.885497557