Molecule SMILES: CC12CN3CC1(C)C23C
Rotational constants A, B, C (GHz): 1.87687, 1.78168, 1.64902
Dipole moment mu (Debye): 1.8849
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1068.8742
Zero-point vibrational energy (Hartree): 0.193152
Internal energy at 0 K (Hartree): -367.157145
Internal energy at 298.15 K (Hartree): -367.147815
Enthalpy at 298.15 K (Hartree): -367.146871
Free energy at 298.15 K (Hartree): -367.190457
Heat capacity at 298.15 K (cal/mol K): 35.76
Atomization energy at 0 K (kcal/mol): -2067.992932531
Atomization energy at 298.15 K (kcal/mol): -2081.691454001
Atomization enthalpy at 298.15 K (kcal/mol): -2094.139350034
Atomization free energy at 298.15 K (kcal/mol): -1919.533088257