Molecule SMILES: C1C(CO1)NCC#N
Rotational constants A, B, C (GHz): 7.6612, 0.86144, 0.82456
Dipole moment mu (Debye): 2.8345
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1325.8219
Zero-point vibrational energy (Hartree): 0.13088
Internal energy at 0 K (Hartree): -379.889879
Internal energy at 298.15 K (Hartree): -379.881776
Enthalpy at 298.15 K (Hartree): -379.880832
Free energy at 298.15 K (Hartree): -379.923702
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1519.534378806
Atomization energy at 298.15 K (kcal/mol): -1528.669654828
Atomization enthalpy at 298.15 K (kcal/mol): -1537.56020234
Atomization free energy at 298.15 K (kcal/mol): -1413.385583875