Molecule SMILES: CC(=O)Cn1ccnn1
Rotational constants A, B, C (GHz): 4.7152, 1.00008, 0.88633
Dipole moment mu (Debye): 4.8197
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1292.2929
Zero-point vibrational energy (Hartree): 0.123929
Internal energy at 0 K (Hartree): -434.081619
Internal energy at 298.15 K (Hartree): -434.073204
Enthalpy at 298.15 K (Hartree): -434.072259
Free energy at 298.15 K (Hartree): -434.116115
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1587.400732174
Atomization energy at 298.15 K (kcal/mol): -1596.340225388
Atomization enthalpy at 298.15 K (kcal/mol): -1605.229517882
Atomization free energy at 298.15 K (kcal/mol): -1478.924506362