Molecule SMILES: OC1C2CC2C11CN1
Rotational constants A, B, C (GHz): 3.01467, 2.19899, 1.62419
Dipole moment mu (Debye): 1.3954
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 837.3044
Zero-point vibrational energy (Hartree): 0.143026
Internal energy at 0 K (Hartree): -363.797106
Internal energy at 298.15 K (Hartree): -363.78997
Enthalpy at 298.15 K (Hartree): -363.789026
Free energy at 298.15 K (Hartree): -363.828144
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1609.922657693
Atomization energy at 298.15 K (kcal/mol): -1620.5539151711
Atomization enthalpy at 298.15 K (kcal/mol): -1630.037458688
Atomization free energy at 298.15 K (kcal/mol): -1495.64887623