Molecule SMILES: CNc1c(cccn1)O
Rotational constants A, B, C (GHz): 2.58355, 1.58572, 0.98994
Dipole moment mu (Debye): 2.5433
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1163.7043
Zero-point vibrational energy (Hartree): 0.137597
Internal energy at 0 K (Hartree): -418.070267
Internal energy at 298.15 K (Hartree): -418.061803
Enthalpy at 298.15 K (Hartree): -418.060858
Free energy at 298.15 K (Hartree): -418.103308
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1728.88142135
Atomization energy at 298.15 K (kcal/mol): -1738.679346876
Atomization enthalpy at 298.15 K (kcal/mol): -1748.161635375
Atomization free energy at 298.15 K (kcal/mol): -1613.114795976