Molecule SMILES: C(C1CO1)C1=CON=C1
Rotational constants A, B, C (GHz): 5.08333, 0.92758, 0.82032
Dipole moment mu (Debye): 4.5002
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1340.9254
Zero-point vibrational energy (Hartree): 0.124862
Internal energy at 0 K (Hartree): -437.852098
Internal energy at 298.15 K (Hartree): -437.844425
Enthalpy at 298.15 K (Hartree): -437.843481
Free energy at 298.15 K (Hartree): -437.885595
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1604.2493488241
Atomization energy at 298.15 K (kcal/mol): -1613.655081225
Atomization enthalpy at 298.15 K (kcal/mol): -1622.545001228
Atomization free energy at 298.15 K (kcal/mol): -1495.5064316871