Molecule SMILES: c1coc(c1N)C2CC2
Rotational constants A, B, C (GHz): 2.96692, 1.32858, 0.99099
Dipole moment mu (Debye): 1.5341
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1206.5153
Zero-point vibrational energy (Hartree): 0.14881
Internal energy at 0 K (Hartree): -401.958319
Internal energy at 298.15 K (Hartree): -401.94991
Enthalpy at 298.15 K (Hartree): -401.948966
Free energy at 298.15 K (Hartree): -401.99209
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1807.237215162
Atomization energy at 298.15 K (kcal/mol): -1817.958833936
Atomization enthalpy at 298.15 K (kcal/mol): -1828.034745949
Atomization free energy at 298.15 K (kcal/mol): -1685.551297391