Molecule SMILES: CC(=O)n1ccnc1O
Rotational constants A, B, C (GHz): 2.86713, 1.65328, 1.05551
Dipole moment mu (Debye): 4.9502
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1064.387
Zero-point vibrational energy (Hartree): 0.113229
Internal energy at 0 K (Hartree): -454.019073
Internal energy at 298.15 K (Hartree): -454.011349
Enthalpy at 298.15 K (Hartree): -454.010404
Free energy at 298.15 K (Hartree): -454.051484
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -1560.423492755
Atomization energy at 298.15 K (kcal/mol): -1568.908041944
Atomization enthalpy at 298.15 K (kcal/mol): -1577.204338433
Atomization free energy at 298.15 K (kcal/mol): -1457.376474811