Molecule SMILES: c1c(c(on1)N)CO
Rotational constants A, B, C (GHz): 3.67894, 1.84651, 1.26965
Dipole moment mu (Debye): 2.7444
Isotropic polarizability alpha (Bohr^3): 60.24
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 895.5735
Zero-point vibrational energy (Hartree): 0.108189
Internal energy at 0 K (Hartree): -415.84805
Internal energy at 298.15 K (Hartree): -415.840671
Enthalpy at 298.15 K (Hartree): -415.839726
Free energy at 298.15 K (Hartree): -415.879737
Heat capacity at 298.15 K (cal/mol K): 27.305
Atomization energy at 0 K (kcal/mol): -1356.953071996
Atomization energy at 298.15 K (kcal/mol): -1364.764931537
Atomization enthalpy at 298.15 K (kcal/mol): -1372.46885953
Atomization free energy at 298.15 K (kcal/mol): -1262.578855941