Molecule SMILES: c1coc(c1O)N2CC2
Rotational constants A, B, C (GHz): 3.01617, 1.42199, 1.0454
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1121.2742
Zero-point vibrational energy (Hartree): 0.124961
Internal energy at 0 K (Hartree): -437.871679
Internal energy at 298.15 K (Hartree): -437.863981
Enthalpy at 298.15 K (Hartree): -437.863036
Free energy at 298.15 K (Hartree): -437.904226
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1616.536602553
Atomization energy at 298.15 K (kcal/mol): -1625.9266472291
Atomization enthalpy at 298.15 K (kcal/mol): -1634.8159397231
Atomization free energy at 298.15 K (kcal/mol): -1507.197551866