Molecule SMILES: N=COC12CC1COC2
Rotational constants A, B, C (GHz): 4.32508, 1.02257, 0.93925
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1267.3824
Zero-point vibrational energy (Hartree): 0.148122
Internal energy at 0 K (Hartree): -439.065584
Internal energy at 298.15 K (Hartree): -439.057461
Enthalpy at 298.15 K (Hartree): -439.056517
Free energy at 298.15 K (Hartree): -439.098775
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1737.871115284
Atomization energy at 298.15 K (kcal/mol): -1748.7715741231
Atomization enthalpy at 298.15 K (kcal/mol): -1758.847486136
Atomization free energy at 298.15 K (kcal/mol): -1615.565218621