Molecule SMILES: CC1=CC2(CO2)C(=O)N1
Rotational constants A, B, C (GHz): 3.02554, 1.42313, 1.04073
Dipole moment mu (Debye): 4.4772
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1131.5753
Zero-point vibrational energy (Hartree): 0.123635
Internal energy at 0 K (Hartree): -437.912597
Internal energy at 298.15 K (Hartree): -437.904403
Enthalpy at 298.15 K (Hartree): -437.903459
Free energy at 298.15 K (Hartree): -437.945259
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1642.2130158151
Atomization energy at 298.15 K (kcal/mol): -1651.2918160271
Atomization enthalpy at 298.15 K (kcal/mol): -1660.18173603
Atomization free energy at 298.15 K (kcal/mol): -1532.9461286631