Molecule SMILES: CC(C)N1C2C3NC2C13
Rotational constants A, B, C (GHz): 4.06963, 1.13622, 1.03507
Dipole moment mu (Debye): 1.3838
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1242.1526
Zero-point vibrational energy (Hartree): 0.182235
Internal energy at 0 K (Hartree): -383.150312
Internal energy at 298.15 K (Hartree): -383.141954
Enthalpy at 298.15 K (Hartree): -383.14101
Free energy at 298.15 K (Hartree): -383.183213
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1915.10099219
Atomization energy at 298.15 K (kcal/mol): -1928.5202721551
Atomization enthalpy at 298.15 K (kcal/mol): -1940.375172183
Atomization free energy at 298.15 K (kcal/mol): -1772.7606156841