Molecule SMILES: OC1C2CC3OCC13N2
Rotational constants A, B, C (GHz): 2.4494, 1.93743, 1.70052
Dipole moment mu (Debye): 3.2663
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 899.0811
Zero-point vibrational energy (Hartree): 0.149533
Internal energy at 0 K (Hartree): -438.985076
Internal energy at 298.15 K (Hartree): -438.978025
Enthalpy at 298.15 K (Hartree): -438.977081
Free energy at 298.15 K (Hartree): -439.01605
Heat capacity at 298.15 K (cal/mol K): 29.074
Atomization energy at 0 K (kcal/mol): -1687.3516207121
Atomization energy at 298.15 K (kcal/mol): -1698.924769199
Atomization enthalpy at 298.15 K (kcal/mol): -1709.000681212
Atomization free energy at 298.15 K (kcal/mol): -1563.654536596