Molecule SMILES: c1c(ocn1)NC2CC2
Rotational constants A, B, C (GHz): 4.96424, 0.99007, 0.91064
Dipole moment mu (Debye): 3.2866
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1287.0479
Zero-point vibrational energy (Hartree): 0.137196
Internal energy at 0 K (Hartree): -418.009255
Internal energy at 298.15 K (Hartree): -418.001145
Enthalpy at 298.15 K (Hartree): -418.000201
Free energy at 298.15 K (Hartree): -418.043463
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1690.595842242
Atomization energy at 298.15 K (kcal/mol): -1700.6159059541
Atomization enthalpy at 298.15 K (kcal/mol): -1710.098821962
Atomization free energy at 298.15 K (kcal/mol): -1575.561519871