Molecule SMILES: CC(O)C1=CC2NC2C1
Rotational constants A, B, C (GHz): 3.73098, 1.08314, 0.91386
Dipole moment mu (Debye): 0.6429
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1312.644
Zero-point vibrational energy (Hartree): 0.17139
Internal energy at 0 K (Hartree): -403.128662
Internal energy at 298.15 K (Hartree): -403.120023
Enthalpy at 298.15 K (Hartree): -403.119079
Free energy at 298.15 K (Hartree): -403.161992
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1913.7863608351
Atomization energy at 298.15 K (kcal/mol): -1926.140758027
Atomization enthalpy at 298.15 K (kcal/mol): -1937.40266205
Atomization free energy at 298.15 K (kcal/mol): -1778.452749823