Molecule SMILES: c1cc(ncc1N)CO
Rotational constants A, B, C (GHz): 4.89774, 0.98265, 0.82333
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1349.5025
Zero-point vibrational energy (Hartree): 0.137584
Internal energy at 0 K (Hartree): -418.060472
Internal energy at 298.15 K (Hartree): -418.051947
Enthalpy at 298.15 K (Hartree): -418.051003
Free energy at 298.15 K (Hartree): -418.094153
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1722.734970695
Atomization energy at 298.15 K (kcal/mol): -1732.494618172
Atomization enthalpy at 298.15 K (kcal/mol): -1741.97753418
Atomization free energy at 298.15 K (kcal/mol): -1607.369951081