Molecule SMILES: c1c(ncn1CCO)N
Rotational constants A, B, C (GHz): 5.03472, 0.78429, 0.71756
Dipole moment mu (Debye): 2.6601
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1554.1006
Zero-point vibrational energy (Hartree): 0.148999
Internal energy at 0 K (Hartree): -435.290359
Internal energy at 298.15 K (Hartree): -435.281143
Enthalpy at 298.15 K (Hartree): -435.280199
Free energy at 298.15 K (Hartree): -435.325077
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1718.04434092
Atomization energy at 298.15 K (kcal/mol): -1728.258304913
Atomization enthalpy at 298.15 K (kcal/mol): -1738.334216926
Atomization free energy at 298.15 K (kcal/mol): -1596.336460334