Molecule SMILES: CC12NC1C1CCC21C
Rotational constants A, B, C (GHz): 2.40153, 1.80892, 1.35178
Dipole moment mu (Debye): 1.7024
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1067.1775
Zero-point vibrational energy (Hartree): 0.194391
Internal energy at 0 K (Hartree): -367.158621
Internal energy at 298.15 K (Hartree): -367.150116
Enthalpy at 298.15 K (Hartree): -367.149172
Free energy at 298.15 K (Hartree): -367.19086
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -2068.919135815
Atomization energy at 298.15 K (kcal/mol): -2083.1353522101
Atomization enthalpy at 298.15 K (kcal/mol): -2095.583248243
Atomization free energy at 298.15 K (kcal/mol): -1919.785974384