Molecule SMILES: CC12C3C4C1CC2CN34
Rotational constants A, B, C (GHz): 2.56653, 2.03317, 1.78971
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 906.8526
Zero-point vibrational energy (Hartree): 0.173629
Internal energy at 0 K (Hartree): -365.966013
Internal energy at 298.15 K (Hartree): -365.959194
Enthalpy at 298.15 K (Hartree): -365.95825
Free energy at 298.15 K (Hartree): -365.996649
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1948.398502257
Atomization energy at 298.15 K (kcal/mol): -1961.8955933381
Atomization enthalpy at 298.15 K (kcal/mol): -1973.157497361
Atomization free energy at 298.15 K (kcal/mol): -1811.6304056711