Molecule SMILES: c1cc(ncc1CO)N
Rotational constants A, B, C (GHz): 4.71335, 0.98678, 0.83444
Dipole moment mu (Debye): 2.0795
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1342.4539
Zero-point vibrational energy (Hartree): 0.138027
Internal energy at 0 K (Hartree): -418.065891
Internal energy at 298.15 K (Hartree): -418.057523
Enthalpy at 298.15 K (Hartree): -418.056579
Free energy at 298.15 K (Hartree): -418.099441
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1726.135441966
Atomization energy at 298.15 K (kcal/mol): -1735.993608356
Atomization enthalpy at 298.15 K (kcal/mol): -1745.476524364
Atomization free energy at 298.15 K (kcal/mol): -1610.688218673