Molecule SMILES: CC12CN3C1C1CC1C23
Rotational constants A, B, C (GHz): 2.86334, 1.89996, 1.50577
Dipole moment mu (Debye): 1.7263
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 955.7713
Zero-point vibrational energy (Hartree): 0.173068
Internal energy at 0 K (Hartree): -365.930611
Internal energy at 298.15 K (Hartree): -365.923471
Enthalpy at 298.15 K (Hartree): -365.922527
Free energy at 298.15 K (Hartree): -365.961863
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1926.183428639
Atomization energy at 298.15 K (kcal/mol): -1939.4790893311
Atomization enthalpy at 298.15 K (kcal/mol): -1950.740993354
Atomization free energy at 298.15 K (kcal/mol): -1789.801877597