Molecule SMILES: OC1CC23CN4C2CC134
Rotational constants A, B, C (GHz): 3.06743, 1.75825, 1.57735
Dipole moment mu (Debye): 3.2637
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 915.6773
Zero-point vibrational energy (Hartree): 0.147481
Internal energy at 0 K (Hartree): -401.762457
Internal energy at 298.15 K (Hartree): -401.755304
Enthalpy at 298.15 K (Hartree): -401.754359
Free energy at 298.15 K (Hartree): -401.793454
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1684.332047404
Atomization energy at 298.15 K (kcal/mol): -1695.841817482
Atomization enthalpy at 298.15 K (kcal/mol): -1705.917101986
Atomization free energy at 298.15 K (kcal/mol): -1560.9054196671