Molecule SMILES: c1c(c(c[nH]1)OC=O)N
Rotational constants A, B, C (GHz): 3.22885, 1.15245, 0.88411
Dipole moment mu (Debye): 5.0801
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1239.92
Zero-point vibrational energy (Hartree): 0.112966
Internal energy at 0 K (Hartree): -453.986078
Internal energy at 298.15 K (Hartree): -453.977472
Enthalpy at 298.15 K (Hartree): -453.976528
Free energy at 298.15 K (Hartree): -454.020186
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1539.7188333
Atomization energy at 298.15 K (kcal/mol): -1547.649919551
Atomization enthalpy at 298.15 K (kcal/mol): -1555.946843549
Atomization free energy at 298.15 K (kcal/mol): -1437.736698129