Molecule SMILES: CC1(C)CC2CN3C2C13
Rotational constants A, B, C (GHz): 2.86312, 1.53375, 1.51523
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1036.3186
Zero-point vibrational energy (Hartree): 0.19584
Internal energy at 0 K (Hartree): -367.181061
Internal energy at 298.15 K (Hartree): -367.173099
Enthalpy at 298.15 K (Hartree): -367.172155
Free energy at 298.15 K (Hartree): -367.212773
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -2083.0004377751
Atomization energy at 298.15 K (kcal/mol): -2097.5573915571
Atomization enthalpy at 298.15 K (kcal/mol): -2110.00528759
Atomization free energy at 298.15 K (kcal/mol): -1933.5365791011