Molecule SMILES: CC(C)c1c[nH]nc1
Rotational constants A, B, C (GHz): 4.37281, 1.31859, 1.29897
Dipole moment mu (Debye): 2.2553
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1037.3861
Zero-point vibrational energy (Hartree): 0.155452
Internal energy at 0 K (Hartree): -344.014684
Internal energy at 298.15 K (Hartree): -344.006676
Enthalpy at 298.15 K (Hartree): -344.005731
Free energy at 298.15 K (Hartree): -344.047553
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1734.1838724
Atomization energy at 298.15 K (kcal/mol): -1745.1564947741
Atomization enthalpy at 298.15 K (kcal/mol): -1755.232406787
Atomization free energy at 298.15 K (kcal/mol): -1614.3214957831