Molecule SMILES: C(OCC1CN1)C1CN1
Rotational constants A, B, C (GHz): 6.35138, 0.58276, 0.57035
Dipole moment mu (Debye): 3.8034
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1980.4708
Zero-point vibrational energy (Hartree): 0.18273
Internal energy at 0 K (Hartree): -420.330793
Internal energy at 298.15 K (Hartree): -420.321284
Enthalpy at 298.15 K (Hartree): -420.32034
Free energy at 298.15 K (Hartree): -420.366976
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1891.6785912561
Atomization energy at 298.15 K (kcal/mol): -1904.3749808531
Atomization enthalpy at 298.15 K (kcal/mol): -1916.229880881
Atomization free energy at 298.15 K (kcal/mol): -1751.1416756161