Molecule SMILES: CC1C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 3.34015, 2.05546, 1.62515
Dipole moment mu (Debye): 1.6446
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 874.5583
Zero-point vibrational energy (Hartree): 0.166202
Internal energy at 0 K (Hartree): -327.87447
Internal energy at 298.15 K (Hartree): -327.86694
Enthalpy at 298.15 K (Hartree): -327.865996
Free energy at 298.15 K (Hartree): -327.905687
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1794.802496818
Atomization energy at 298.15 K (kcal/mol): -1806.964248747
Atomization enthalpy at 298.15 K (kcal/mol): -1817.633784274
Atomization free energy at 298.15 K (kcal/mol): -1667.5261013661