Molecule SMILES: CC1CC11C2C3CC1N23
Rotational constants A, B, C (GHz): 3.39135, 1.36715, 1.29654
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1084.06
Zero-point vibrational energy (Hartree): 0.171986
Internal energy at 0 K (Hartree): -365.938107
Internal energy at 298.15 K (Hartree): -365.930449
Enthalpy at 298.15 K (Hartree): -365.929505
Free energy at 298.15 K (Hartree): -365.97002
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1930.8872361031
Atomization energy at 298.15 K (kcal/mol): -1943.8578471331
Atomization enthalpy at 298.15 K (kcal/mol): -1955.119751156
Atomization free energy at 298.15 K (kcal/mol): -1794.9204685101