Molecule SMILES: CC12C3CC(N13)C2(C)C
Rotational constants A, B, C (GHz): 2.16997, 1.91481, 1.48117
Dipole moment mu (Debye): 1.6559
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1043.2545
Zero-point vibrational energy (Hartree): 0.193825
Internal energy at 0 K (Hartree): -367.171625
Internal energy at 298.15 K (Hartree): -367.162823
Enthalpy at 298.15 K (Hartree): -367.161879
Free energy at 298.15 K (Hartree): -367.204107
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -2077.0792628511
Atomization energy at 298.15 K (kcal/mol): -2091.1091090731
Atomization enthalpy at 298.15 K (kcal/mol): -2103.557005106
Atomization free energy at 298.15 K (kcal/mol): -1928.0985861071