Molecule SMILES: CC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.60242, 2.2269, 2.05738
Dipole moment mu (Debye): 1.6565
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 782.1837
Zero-point vibrational energy (Hartree): 0.168112
Internal energy at 0 K (Hartree): -327.881191
Internal energy at 298.15 K (Hartree): -327.874824
Enthalpy at 298.15 K (Hartree): -327.873879
Free energy at 298.15 K (Hartree): -327.91113
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1799.019984807
Atomization energy at 298.15 K (kcal/mol): -1811.911529703
Atomization enthalpy at 298.15 K (kcal/mol): -1822.580437721
Atomization free energy at 298.15 K (kcal/mol): -1670.9416328531