Molecule SMILES: c1coc(n1)NC2CC2
Rotational constants A, B, C (GHz): 5.4447, 0.96601, 0.85517
Dipole moment mu (Debye): 1.6987
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1333.2325
Zero-point vibrational energy (Hartree): 0.137714
Internal energy at 0 K (Hartree): -418.019368
Internal energy at 298.15 K (Hartree): -418.011544
Enthalpy at 298.15 K (Hartree): -418.0106
Free energy at 298.15 K (Hartree): -418.052553
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1696.941840759
Atomization energy at 298.15 K (kcal/mol): -1707.1413720451
Atomization enthalpy at 298.15 K (kcal/mol): -1716.624288053
Atomization free energy at 298.15 K (kcal/mol): -1581.265576681