Molecule SMILES: c1c(c(no1)CC=O)N
Rotational constants A, B, C (GHz): 2.99163, 1.35436, 1.02242
Dipole moment mu (Debye): 1.6576
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1115.5521
Zero-point vibrational energy (Hartree): 0.112565
Internal energy at 0 K (Hartree): -453.942141
Internal energy at 298.15 K (Hartree): -453.933886
Enthalpy at 298.15 K (Hartree): -453.932942
Free energy at 298.15 K (Hartree): -453.976025
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1512.147970367
Atomization energy at 298.15 K (kcal/mol): -1520.299312277
Atomization enthalpy at 298.15 K (kcal/mol): -1528.596236275
Atomization free energy at 298.15 K (kcal/mol): -1410.02527318