Molecule SMILES: CC1=Cc2c(nco2)C1
Rotational constants A, B, C (GHz): 5.05125, 1.22996, 1.00133
Dipole moment mu (Debye): 2.0068
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1145.8475
Zero-point vibrational energy (Hartree): 0.125916
Internal energy at 0 K (Hartree): -400.787759
Internal energy at 298.15 K (Hartree): -400.780539
Enthalpy at 298.15 K (Hartree): -400.779595
Free energy at 298.15 K (Hartree): -400.819333
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1700.5519000361
Atomization energy at 298.15 K (kcal/mol): -1710.2425215231
Atomization enthalpy at 298.15 K (kcal/mol): -1719.132441526
Atomization free energy at 298.15 K (kcal/mol): -1590.8583067641