Molecule SMILES: N=C1OCC=CC11CO1
Rotational constants A, B, C (GHz): 2.67965, 1.77684, 1.161
Dipole moment mu (Debye): 3.8446
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1026.5809
Zero-point vibrational energy (Hartree): 0.124816
Internal energy at 0 K (Hartree): -437.872444
Internal energy at 298.15 K (Hartree): -437.864794
Enthalpy at 298.15 K (Hartree): -437.86385
Free energy at 298.15 K (Hartree): -437.90545
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1617.016646938
Atomization energy at 298.15 K (kcal/mol): -1626.436812046
Atomization enthalpy at 298.15 K (kcal/mol): -1635.326732049
Atomization free energy at 298.15 K (kcal/mol): -1507.965622882