Molecule SMILES: CC1=C(COCC1=O)N
Rotational constants A, B, C (GHz): 2.08441, 1.83056, 1.00871
Dipole moment mu (Debye): 5.2329
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1153.6068
Zero-point vibrational energy (Hartree): 0.147794
Internal energy at 0 K (Hartree): -439.121751
Internal energy at 298.15 K (Hartree): -439.112862
Enthalpy at 298.15 K (Hartree): -439.111918
Free energy at 298.15 K (Hartree): -439.155088
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1773.1164132871
Atomization energy at 298.15 K (kcal/mol): -1783.536200232
Atomization enthalpy at 298.15 K (kcal/mol): -1793.612112245
Atomization free energy at 298.15 K (kcal/mol): -1650.902132938