Molecule SMILES: c1nc(c(o1)N)C2CC2
Rotational constants A, B, C (GHz): 3.1559, 1.28655, 0.98665
Dipole moment mu (Debye): 2.4698
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1192.1152
Zero-point vibrational energy (Hartree): 0.137411
Internal energy at 0 K (Hartree): -418.02425
Internal energy at 298.15 K (Hartree): -418.016034
Enthalpy at 298.15 K (Hartree): -418.015089
Free energy at 298.15 K (Hartree): -418.057777
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1700.005339697
Atomization energy at 298.15 K (kcal/mol): -1709.958887455
Atomization enthalpy at 298.15 K (kcal/mol): -1719.441175954
Atomization free energy at 298.15 K (kcal/mol): -1584.543683697