Molecule SMILES: OCC1CCC1OC=N
Rotational constants A, B, C (GHz): 2.58975, 0.99782, 0.77995
Dipole moment mu (Debye): 1.9298
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1478.3913
Zero-point vibrational energy (Hartree): 0.170084
Internal energy at 0 K (Hartree): -440.262584
Internal energy at 298.15 K (Hartree): -440.252888
Enthalpy at 298.15 K (Hartree): -440.251944
Free energy at 298.15 K (Hartree): -440.298729
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1861.1477683701
Atomization energy at 298.15 K (kcal/mol): -1872.83826104
Atomization enthalpy at 298.15 K (kcal/mol): -1884.100165063
Atomization free energy at 298.15 K (kcal/mol): -1727.3245715211