Molecule SMILES: CC(O)C1=CON=C1N
Rotational constants A, B, C (GHz): 2.58743, 1.39173, 0.96719
Dipole moment mu (Debye): 2.6952
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1190.441
Zero-point vibrational energy (Hartree): 0.135986
Internal energy at 0 K (Hartree): -455.136163
Internal energy at 298.15 K (Hartree): -455.127359
Enthalpy at 298.15 K (Hartree): -455.126415
Free energy at 298.15 K (Hartree): -455.169705
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1633.5559016511
Atomization energy at 298.15 K (kcal/mol): -1643.1398466081
Atomization enthalpy at 298.15 K (kcal/mol): -1652.6227626161
Atomization free energy at 298.15 K (kcal/mol): -1517.8476346141