Molecule SMILES: c1c(c(on1)CC=O)N
Rotational constants A, B, C (GHz): 3.1255, 1.3166, 0.98518
Dipole moment mu (Debye): 2.0395
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1135.6465
Zero-point vibrational energy (Hartree): 0.112272
Internal energy at 0 K (Hartree): -453.940102
Internal energy at 298.15 K (Hartree): -453.931784
Enthalpy at 298.15 K (Hartree): -453.93084
Free energy at 298.15 K (Hartree): -453.973632
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1510.8684795161
Atomization energy at 298.15 K (kcal/mol): -1518.980288359
Atomization enthalpy at 298.15 K (kcal/mol): -1527.277212357
Atomization free energy at 298.15 K (kcal/mol): -1408.523644143