Molecule SMILES: OC1CCC(C1)OC=N
Rotational constants A, B, C (GHz): 3.69536, 0.8677, 0.81268
Dipole moment mu (Debye): 2.8071
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1468.0475
Zero-point vibrational energy (Hartree): 0.17104
Internal energy at 0 K (Hartree): -440.29332
Internal energy at 298.15 K (Hartree): -440.283917
Enthalpy at 298.15 K (Hartree): -440.282973
Free energy at 298.15 K (Hartree): -440.329577
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1880.4348849941
Atomization energy at 298.15 K (kcal/mol): -1892.309237801
Atomization enthalpy at 298.15 K (kcal/mol): -1903.5711418241
Atomization free energy at 298.15 K (kcal/mol): -1746.6819691531