Molecule SMILES: CC12CCN3CC3C1N2
Rotational constants A, B, C (GHz): 2.93897, 1.56964, 1.26417
Dipole moment mu (Debye): 1.0181
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1071.5404
Zero-point vibrational energy (Hartree): 0.185428
Internal energy at 0 K (Hartree): -383.227937
Internal energy at 298.15 K (Hartree): -383.220191
Enthalpy at 298.15 K (Hartree): -383.219246
Free energy at 298.15 K (Hartree): -383.25956
Heat capacity at 298.15 K (cal/mol K): 31.989
Atomization energy at 0 K (kcal/mol): -1963.811378315
Atomization energy at 298.15 K (kcal/mol): -1977.6146937881
Atomization enthalpy at 298.15 K (kcal/mol): -1989.468966307
Atomization free energy at 298.15 K (kcal/mol): -1820.6690453071