Molecule SMILES: CC(C)c1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 2.43586, 1.29301, 1.02715
Dipole moment mu (Debye): 1.7576
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1276.7185
Zero-point vibrational energy (Hartree): 0.182894
Internal energy at 0 K (Hartree): -383.309824
Internal energy at 298.15 K (Hartree): -383.299788
Enthalpy at 298.15 K (Hartree): -383.298844
Free energy at 298.15 K (Hartree): -383.345977
Heat capacity at 298.15 K (cal/mol K): 37.23
Atomization energy at 0 K (kcal/mol): -2015.196207798
Atomization energy at 298.15 K (kcal/mol): -2027.562527661
Atomization enthalpy at 298.15 K (kcal/mol): -2039.417427689
Atomization free energy at 298.15 K (kcal/mol): -1874.8964905601