Molecule SMILES: CC1CC23CCC2(C1)N3
Rotational constants A, B, C (GHz): 3.41661, 1.29496, 1.21232
Dipole moment mu (Debye): 2.0164
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1156.2972
Zero-point vibrational energy (Hartree): 0.196708
Internal energy at 0 K (Hartree): -367.179166
Internal energy at 298.15 K (Hartree): -367.171225
Enthalpy at 298.15 K (Hartree): -367.17028
Free energy at 298.15 K (Hartree): -367.211079
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -2081.8113082201
Atomization energy at 298.15 K (kcal/mol): -2096.3814396911
Atomization enthalpy at 298.15 K (kcal/mol): -2108.828708215
Atomization free energy at 298.15 K (kcal/mol): -1932.4735788551