Molecule SMILES: C1c2c([nH]nc2N)CO1
Rotational constants A, B, C (GHz): 3.30453, 1.50247, 1.04809
Dipole moment mu (Debye): 1.2374
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1082.0344
Zero-point vibrational energy (Hartree): 0.127752
Internal energy at 0 K (Hartree): -434.069543
Internal energy at 298.15 K (Hartree): -434.061848
Enthalpy at 298.15 K (Hartree): -434.060904
Free energy at 298.15 K (Hartree): -434.101874
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1579.82293349
Atomization energy at 298.15 K (kcal/mol): -1589.214233184
Atomization enthalpy at 298.15 K (kcal/mol): -1598.104153187
Atomization free energy at 298.15 K (kcal/mol): -1469.988150693