Molecule SMILES: OC1CC2COC(=N)C12
Rotational constants A, B, C (GHz): 2.41558, 1.90751, 1.24974
Dipole moment mu (Debye): 3.6277
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1006.716
Zero-point vibrational energy (Hartree): 0.149825
Internal energy at 0 K (Hartree): -439.095696
Internal energy at 298.15 K (Hartree): -439.088215
Enthalpy at 298.15 K (Hartree): -439.087271
Free energy at 298.15 K (Hartree): -439.1277
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1756.766666292
Atomization energy at 298.15 K (kcal/mol): -1768.069985909
Atomization enthalpy at 298.15 K (kcal/mol): -1778.145897922
Atomization free energy at 298.15 K (kcal/mol): -1633.7159164461