Molecule SMILES: CC1CC23CN(C2C)C13
Rotational constants A, B, C (GHz): 2.72705, 1.44026, 1.27302
Dipole moment mu (Debye): 1.9501
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1138.6253
Zero-point vibrational energy (Hartree): 0.194286
Internal energy at 0 K (Hartree): -367.057944
Internal energy at 298.15 K (Hartree): -367.049453
Enthalpy at 298.15 K (Hartree): -367.048509
Free energy at 298.15 K (Hartree): -367.090441
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -2005.7434122221
Atomization energy at 298.15 K (kcal/mol): -2019.9684137431
Atomization enthalpy at 298.15 K (kcal/mol): -2032.416309776
Atomization free energy at 298.15 K (kcal/mol): -1856.7721481131