Molecule SMILES: CC1CC23CCCC12N3
Rotational constants A, B, C (GHz): 2.74593, 1.55951, 1.35589
Dipole moment mu (Debye): 1.5038
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1081.2007
Zero-point vibrational energy (Hartree): 0.196867
Internal energy at 0 K (Hartree): -367.18402
Internal energy at 298.15 K (Hartree): -367.176137
Enthalpy at 298.15 K (Hartree): -367.175193
Free energy at 298.15 K (Hartree): -367.215836
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -2084.857236906
Atomization energy at 298.15 K (kcal/mol): -2099.4637638991
Atomization enthalpy at 298.15 K (kcal/mol): -2111.911659932
Atomization free energy at 298.15 K (kcal/mol): -1935.4586391681