Molecule SMILES: c1coc(n1)N2CC2
Rotational constants A, B, C (GHz): 6.15645, 1.61157, 1.36027
Dipole moment mu (Debye): 1.5527
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 876.2161
Zero-point vibrational energy (Hartree): 0.109217
Internal energy at 0 K (Hartree): -378.719135
Internal energy at 298.15 K (Hartree): -378.712723
Enthalpy at 298.15 K (Hartree): -378.711779
Free energy at 298.15 K (Hartree): -378.750291
Heat capacity at 298.15 K (cal/mol K): 23.619
Atomization energy at 0 K (kcal/mol): -1412.733602024
Atomization energy at 298.15 K (kcal/mol): -1421.152890277
Atomization enthalpy at 298.15 K (kcal/mol): -1428.857445779
Atomization free energy at 298.15 K (kcal/mol): -1318.282202362