Molecule SMILES: C1CC11C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.14682, 2.0149, 1.31157
Dipole moment mu (Debye): 1.4486
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1026.3704
Zero-point vibrational energy (Hartree): 0.160158
Internal energy at 0 K (Hartree): -381.969907
Internal energy at 298.15 K (Hartree): -381.962237
Enthalpy at 298.15 K (Hartree): -381.961293
Free energy at 298.15 K (Hartree): -382.001803
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1802.237850959
Atomization energy at 298.15 K (kcal/mol): -1814.3117516281
Atomization enthalpy at 298.15 K (kcal/mol): -1824.980659646
Atomization free energy at 298.15 K (kcal/mol): -1672.63778968