Molecule SMILES: c1c(c(on1)N)CC=O
Rotational constants A, B, C (GHz): 3.1502, 1.33567, 1.01385
Dipole moment mu (Debye): 2.5504
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1114.691
Zero-point vibrational energy (Hartree): 0.112636
Internal energy at 0 K (Hartree): -453.95191
Internal energy at 298.15 K (Hartree): -453.943821
Enthalpy at 298.15 K (Hartree): -453.942877
Free energy at 298.15 K (Hartree): -453.984829
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1518.2781057881
Atomization energy at 298.15 K (kcal/mol): -1526.533614192
Atomization enthalpy at 298.15 K (kcal/mol): -1534.83053819
Atomization free energy at 298.15 K (kcal/mol): -1415.549862416