Molecule SMILES: N=C1OC2CCCC2O1
Rotational constants A, B, C (GHz): 3.68919, 1.36068, 1.12929
Dipole moment mu (Debye): 4.6578
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1093.959
Zero-point vibrational energy (Hartree): 0.150821
Internal energy at 0 K (Hartree): -439.129662
Internal energy at 298.15 K (Hartree): -439.122351
Enthalpy at 298.15 K (Hartree): -439.121406
Free energy at 298.15 K (Hartree): -439.162908
Heat capacity at 298.15 K (cal/mol K): 28.104
Atomization energy at 0 K (kcal/mol): -1778.080636986
Atomization energy at 298.15 K (kcal/mol): -1789.490633133
Atomization enthalpy at 298.15 K (kcal/mol): -1799.565917637
Atomization free energy at 298.15 K (kcal/mol): -1655.809253318