Molecule SMILES: CC1C2CC3NC3CN12
Rotational constants A, B, C (GHz): 2.52062, 1.5836, 1.50617
Dipole moment mu (Debye): 2.0474
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1031.1526
Zero-point vibrational energy (Hartree): 0.185653
Internal energy at 0 K (Hartree): -383.222503
Internal energy at 298.15 K (Hartree): -383.214621
Enthalpy at 298.15 K (Hartree): -383.213677
Free energy at 298.15 K (Hartree): -383.254579
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1960.4014944091
Atomization energy at 298.15 K (kcal/mol): -1974.1194686581
Atomization enthalpy at 298.15 K (kcal/mol): -1985.974368686
Atomization free energy at 298.15 K (kcal/mol): -1817.543422978