Molecule SMILES: CC(C)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.4468, 1.35687, 1.34369
Dipole moment mu (Debye): 0.5254
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1000.8932
Zero-point vibrational energy (Hartree): 0.143954
Internal energy at 0 K (Hartree): -360.059737
Internal energy at 298.15 K (Hartree): -360.051881
Enthalpy at 298.15 K (Hartree): -360.050937
Free energy at 298.15 K (Hartree): -360.092834
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1613.850864033
Atomization energy at 298.15 K (kcal/mol): -1624.029687522
Atomization enthalpy at 298.15 K (kcal/mol): -1633.513231039
Atomization free energy at 298.15 K (kcal/mol): -1500.508933435