Molecule SMILES: Cc1ncc(o1)N
Rotational constants A, B, C (GHz): 6.75591, 2.19842, 1.6798
Dipole moment mu (Debye): 2.5916
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 717.3895
Zero-point vibrational energy (Hartree): 0.102764
Internal energy at 0 K (Hartree): -340.673967
Internal energy at 298.15 K (Hartree): -340.667285
Enthalpy at 298.15 K (Hartree): -340.666341
Free energy at 298.15 K (Hartree): -340.704398
Heat capacity at 298.15 K (cal/mol K): 24.011
Atomization energy at 0 K (kcal/mol): -1288.23832646
Atomization energy at 298.15 K (kcal/mol): -1295.59900703
Atomization enthalpy at 298.15 K (kcal/mol): -1302.711194036
Atomization free energy at 298.15 K (kcal/mol): -1202.4591011781