Molecule SMILES: N=COC1CCN=CO1
Rotational constants A, B, C (GHz): 4.74682, 0.94924, 0.82378
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1355.1516
Zero-point vibrational energy (Hartree): 0.137105
Internal energy at 0 K (Hartree): -455.15622
Internal energy at 298.15 K (Hartree): -455.147993
Enthalpy at 298.15 K (Hartree): -455.147049
Free energy at 298.15 K (Hartree): -455.190023
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1646.1418496641
Atomization energy at 298.15 K (kcal/mol): -1656.087867314
Atomization enthalpy at 298.15 K (kcal/mol): -1665.570783322
Atomization free energy at 298.15 K (kcal/mol): -1530.597362476