Molecule SMILES: CC12C3NC3C3C1CC23
Rotational constants A, B, C (GHz): 2.82488, 1.98702, 1.47038
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 952.6023
Zero-point vibrational energy (Hartree): 0.173499
Internal energy at 0 K (Hartree): -365.939567
Internal energy at 298.15 K (Hartree): -365.932696
Enthalpy at 298.15 K (Hartree): -365.931752
Free energy at 298.15 K (Hartree): -365.970243
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1931.803399243
Atomization energy at 298.15 K (kcal/mol): -1945.2678598561
Atomization enthalpy at 298.15 K (kcal/mol): -1956.529763879
Atomization free energy at 298.15 K (kcal/mol): -1795.060403017