Molecule SMILES: c1nc(c(o1)N)CC=O
Rotational constants A, B, C (GHz): 3.17315, 1.35004, 1.00619
Dipole moment mu (Debye): 1.3636
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1116.0083
Zero-point vibrational energy (Hartree): 0.112683
Internal energy at 0 K (Hartree): -453.983335
Internal energy at 298.15 K (Hartree): -453.975105
Enthalpy at 298.15 K (Hartree): -453.97416
Free energy at 298.15 K (Hartree): -454.016578
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1537.9975761131
Atomization energy at 298.15 K (kcal/mol): -1546.164605748
Atomization enthalpy at 298.15 K (kcal/mol): -1554.460902237
Atomization free energy at 298.15 K (kcal/mol): -1435.472645657