Molecule SMILES: N=C1OCC11OCC=C1
Rotational constants A, B, C (GHz): 3.21164, 1.3907, 1.27277
Dipole moment mu (Debye): 2.8866
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1032.7841
Zero-point vibrational energy (Hartree): 0.124922
Internal energy at 0 K (Hartree): -437.878648
Internal energy at 298.15 K (Hartree): -437.871161
Enthalpy at 298.15 K (Hartree): -437.870217
Free energy at 298.15 K (Hartree): -437.910996
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1620.909712774
Atomization energy at 298.15 K (kcal/mol): -1630.432161849
Atomization enthalpy at 298.15 K (kcal/mol): -1639.322081852
Atomization free energy at 298.15 K (kcal/mol): -1511.445787796