Molecule SMILES: CC(C)c1cc(oc1)N
Rotational constants A, B, C (GHz): 3.9332, 0.9688, 0.8264
Dipole moment mu (Debye): 1.582
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1435.6122
Zero-point vibrational energy (Hartree): 0.170717
Internal energy at 0 K (Hartree): -403.184892
Internal energy at 298.15 K (Hartree): -403.175396
Enthalpy at 298.15 K (Hartree): -403.174452
Free energy at 298.15 K (Hartree): -403.219249
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -1949.0711919051
Atomization energy at 298.15 K (kcal/mol): -1960.887813884
Atomization enthalpy at 298.15 K (kcal/mol): -1972.149717907
Atomization free energy at 298.15 K (kcal/mol): -1814.382032636