Molecule SMILES: c1cnc(nc1)CC=O
Rotational constants A, B, C (GHz): 4.50994, 0.99013, 0.87726
Dipole moment mu (Debye): 4.226
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1276.586
Zero-point vibrational energy (Hartree): 0.113658
Internal energy at 0 K (Hartree): -416.870824
Internal energy at 298.15 K (Hartree): -416.863182
Enthalpy at 298.15 K (Hartree): -416.862238
Free energy at 298.15 K (Hartree): -416.904321
Heat capacity at 298.15 K (cal/mol K): 27.222
Atomization energy at 0 K (kcal/mol): -1604.0717637771
Atomization energy at 298.15 K (kcal/mol): -1612.6083962131
Atomization enthalpy at 298.15 K (kcal/mol): -1620.905320211
Atomization free energy at 298.15 K (kcal/mol): -1501.962244279