Molecule SMILES: N=COC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.33435, 1.3425, 0.99466
Dipole moment mu (Debye): 1.6633
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1179.8658
Zero-point vibrational energy (Hartree): 0.111038
Internal energy at 0 K (Hartree): -453.91406
Internal energy at 298.15 K (Hartree): -453.905243
Enthalpy at 298.15 K (Hartree): -453.904299
Free energy at 298.15 K (Hartree): -453.94908
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1494.5268901381
Atomization energy at 298.15 K (kcal/mol): -1502.32557199
Atomization enthalpy at 298.15 K (kcal/mol): -1510.622495988
Atomization free energy at 298.15 K (kcal/mol): -1393.117043175