Molecule SMILES: CC(=O)Oc1c[nH]cn1
Rotational constants A, B, C (GHz): 4.88647, 0.98481, 0.97174
Dipole moment mu (Debye): 3.4174
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1242.9896
Zero-point vibrational energy (Hartree): 0.112746
Internal energy at 0 K (Hartree): -454.012927
Internal energy at 298.15 K (Hartree): -454.004583
Enthalpy at 298.15 K (Hartree): -454.003638
Free energy at 298.15 K (Hartree): -454.047969
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1556.5668224411
Atomization energy at 298.15 K (kcal/mol): -1564.66231605
Atomization enthalpy at 298.15 K (kcal/mol): -1572.958612539
Atomization free energy at 298.15 K (kcal/mol): -1455.170780676