Molecule SMILES: CC1=CC(N)C(=O)OC1
Rotational constants A, B, C (GHz): 2.82235, 1.34135, 1.08203
Dipole moment mu (Debye): 4.5102
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1163.8553
Zero-point vibrational energy (Hartree): 0.148149
Internal energy at 0 K (Hartree): -439.118891
Internal energy at 298.15 K (Hartree): -439.11004
Enthalpy at 298.15 K (Hartree): -439.109096
Free energy at 298.15 K (Hartree): -439.152631
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1771.3217375471
Atomization energy at 298.15 K (kcal/mol): -1781.7653698341
Atomization enthalpy at 298.15 K (kcal/mol): -1791.8412818471
Atomization free energy at 298.15 K (kcal/mol): -1649.360343325