Molecule SMILES: C1CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.13384, 2.65302, 2.26122
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 682.8315
Zero-point vibrational energy (Hartree): 0.14611
Internal energy at 0 K (Hartree): -326.666831
Internal energy at 298.15 K (Hartree): -326.661418
Enthalpy at 298.15 K (Hartree): -326.660474
Free energy at 298.15 K (Hartree): -326.696026
Heat capacity at 298.15 K (cal/mol K): 23.084
Atomization energy at 0 K (kcal/mol): -1664.849775481
Atomization energy at 298.15 K (kcal/mol): -1676.5628584751
Atomization enthalpy at 298.15 K (kcal/mol): -1686.046401992
Atomization free energy at 298.15 K (kcal/mol): -1549.6755186031