Molecule SMILES: CC(C)Nc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.20335, 0.90423, 0.86014
Dipole moment mu (Debye): 1.4879
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1432.6511
Zero-point vibrational energy (Hartree): 0.172265
Internal energy at 0 K (Hartree): -399.353145
Internal energy at 298.15 K (Hartree): -399.343964
Enthalpy at 298.15 K (Hartree): -399.34302
Free energy at 298.15 K (Hartree): -399.387576
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1893.776353843
Atomization energy at 298.15 K (kcal/mol): -1905.7900136481
Atomization enthalpy at 298.15 K (kcal/mol): -1917.051917671
Atomization free energy at 298.15 K (kcal/mol): -1758.7734400741