Molecule SMILES: c1c(c(co1)OC=O)N
Rotational constants A, B, C (GHz): 3.25425, 1.14648, 0.87634
Dipole moment mu (Debye): 2.9578
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1229.6857
Zero-point vibrational energy (Hartree): 0.100698
Internal energy at 0 K (Hartree): -473.851959
Internal energy at 298.15 K (Hartree): -473.843788
Enthalpy at 298.15 K (Hartree): -473.842844
Free energy at 298.15 K (Hartree): -473.885571
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1467.8288922241
Atomization energy at 298.15 K (kcal/mol): -1475.144392146
Atomization enthalpy at 298.15 K (kcal/mol): -1482.848320139
Atomization free energy at 298.15 K (kcal/mol): -1372.273076722