Molecule SMILES: N=C1CCCOCCO1
Rotational constants A, B, C (GHz): 2.18297, 1.69024, 1.17323
Dipole moment mu (Debye): 3.6884
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1114.0209
Zero-point vibrational energy (Hartree): 0.173226
Internal energy at 0 K (Hartree): -440.288874
Internal energy at 298.15 K (Hartree): -440.280712
Enthalpy at 298.15 K (Hartree): -440.279768
Free energy at 298.15 K (Hartree): -440.321633
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1877.6449799801
Atomization energy at 298.15 K (kcal/mol): -1890.298071456
Atomization enthalpy at 298.15 K (kcal/mol): -1901.559975479
Atomization free energy at 298.15 K (kcal/mol): -1741.697037657