Molecule SMILES: CC1OCC=CC11CN1
Rotational constants A, B, C (GHz): 2.53919, 1.59384, 1.2821
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1075.3921
Zero-point vibrational energy (Hartree): 0.172036
Internal energy at 0 K (Hartree): -403.125942
Internal energy at 298.15 K (Hartree): -403.117735
Enthalpy at 298.15 K (Hartree): -403.116791
Free energy at 298.15 K (Hartree): -403.158304
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1912.0795363551
Atomization energy at 298.15 K (kcal/mol): -1924.705017435
Atomization enthalpy at 298.15 K (kcal/mol): -1935.966921458
Atomization free energy at 298.15 K (kcal/mol): -1776.138496631