Molecule SMILES: OC1COC1CCC#N
Rotational constants A, B, C (GHz): 3.60597, 0.80514, 0.71349
Dipole moment mu (Debye): 6.0667
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1549.7395
Zero-point vibrational energy (Hartree): 0.146668
Internal energy at 0 K (Hartree): -439.07635
Internal energy at 298.15 K (Hartree): -439.066921
Enthalpy at 298.15 K (Hartree): -439.065977
Free energy at 298.15 K (Hartree): -439.111914
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1744.6268771781
Atomization energy at 298.15 K (kcal/mol): -1754.707809263
Atomization enthalpy at 298.15 K (kcal/mol): -1764.783721276
Atomization free energy at 298.15 K (kcal/mol): -1623.810059372