Molecule SMILES: CC(O)C1=CNN=C1
Rotational constants A, B, C (GHz): 4.52633, 1.49652, 1.1682
Dipole moment mu (Debye): 1.429
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 993.631
Zero-point vibrational energy (Hartree): 0.132124
Internal energy at 0 K (Hartree): -379.93995
Internal energy at 298.15 K (Hartree): -379.932309
Enthalpy at 298.15 K (Hartree): -379.931365
Free energy at 298.15 K (Hartree): -379.97237
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1550.9543819451
Atomization energy at 298.15 K (kcal/mol): -1560.379567125
Atomization enthalpy at 298.15 K (kcal/mol): -1569.270114637
Atomization free energy at 298.15 K (kcal/mol): -1443.925191887