Molecule SMILES: c1nc(nn1CCO)N
Rotational constants A, B, C (GHz): 4.67121, 0.83499, 0.74616
Dipole moment mu (Debye): 2.0928
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1485.113
Zero-point vibrational energy (Hartree): 0.13803
Internal energy at 0 K (Hartree): -451.345314
Internal energy at 298.15 K (Hartree): -451.336494
Enthalpy at 298.15 K (Hartree): -451.335549
Free energy at 298.15 K (Hartree): -451.379667
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1603.924926671
Atomization energy at 298.15 K (kcal/mol): -1613.498203975
Atomization enthalpy at 298.15 K (kcal/mol): -1622.980492474
Atomization free energy at 298.15 K (kcal/mol): -1488.365379267