Molecule SMILES: CC(=O)Oc1c[nH]nc1
Rotational constants A, B, C (GHz): 5.05541, 1.01237, 0.84789
Dipole moment mu (Debye): 3.8712
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1292.0427
Zero-point vibrational energy (Hartree): 0.113053
Internal energy at 0 K (Hartree): -453.991765
Internal energy at 298.15 K (Hartree): -453.983503
Enthalpy at 298.15 K (Hartree): -453.982559
Free energy at 298.15 K (Hartree): -454.026173
Heat capacity at 298.15 K (cal/mol K): 29.092
Atomization energy at 0 K (kcal/mol): -1543.2874769831
Atomization energy at 298.15 K (kcal/mol): -1551.43442633
Atomization enthalpy at 298.15 K (kcal/mol): -1559.731350328
Atomization free energy at 298.15 K (kcal/mol): -1441.493594512